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1-isopropyl-3-[[4-(3-methylanilino)-3-pyridyl]sulfonyl]urea
1-isopropyl-3-[[4-(3-methylanilino)-3-pyridyl]sulfonyl]urea ID: AN-919
CAS:56211-40-6
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(NC(=O)NC(C)C)c1c(Nc2cc(ccc2)C)ccnc1	41781
FORMULA: C16H20N4O3S
MASS: 348.4200
EXACT MASS: 348.1256115
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     2.0000     0.0000 
   O   4    2.0000     1.2393     2.9093     0.0000 
   N   5    2.6457     2.5036     3.1196     1.7320     0.0000 
   N   6    2.0000     2.9094     1.2393     4.0000     4.3589     0.0000 
   N   7    1.0000     1.4142     1.4142     1.7320     1.7320     2.6458 
   N   8    2.6457     2.5036     3.1196     3.6055     5.0000     3.0000 
   C   9    3.4641     3.0880     4.0576     2.0000     1.0000     5.2915 
   C  10    1.0000     1.4142     1.4142     2.6457     3.6055     1.7321 
   C  11    1.7321     2.3942     1.5060     3.6056     4.3589     1.0000 
   C  12    3.0000     3.8982     2.1918     5.0000     5.2915     1.0000 
   C  13    4.3589     4.0664     4.8439     3.0000     1.7320     6.0828 
   C  14    3.6055     2.9671     4.3813     1.7320     1.7320     5.5677 
   C  15    1.7320     1.5060     2.3942     1.0000     1.0000     3.6056 
   C  16    1.7320     1.5060     2.3942     2.6457     4.0000     2.6458 
   C  17    2.6458     3.1197     2.5036     4.3589     5.2915     1.7320 
   C  18    3.6056     4.5748     2.6594     5.5678     5.5678     1.7321 
   C  19    4.5826     5.5372     3.6524     6.5575     6.5575     2.6458 
   C  20    3.6056     4.3814     2.9671     5.5677     6.0828     1.7320 
   C  21    3.0000     3.1623     3.1623     4.3589     5.5678     2.6458 
   C  22    5.0001     5.8874     4.1642     7.0000     7.2111     3.0000 
   C  23    4.5827     5.3786     3.8823     6.5575     7.0000     2.6458 
   C  24    5.2915     6.2764     4.3137     7.2111     7.0000     3.4641 
   H  25    2.9435     2.4900     3.6233     1.3800     0.8743     4.8399 
   H  26    2.8292     2.8890     3.1084     2.2901     0.6201     4.3318 
   H  27    1.7733     2.7584     0.8248     3.7289     3.8787     0.6200 
   H  28    1.4158     2.0195     1.3894     2.2901     1.8397     2.6008 
   H  29    4.6402     4.2223     5.2188     3.0634     2.1114     6.4560 
   H  30    4.9340     4.6776     5.3673     3.6200     2.2901     6.6018 
   H  31    4.1517     4.0016     4.5233     3.0634     1.5200     5.7523 
   H  32    3.0147     2.3479     3.8295     1.1121     1.5200     4.9941 
   H  33    3.8242     3.0585     4.6791     1.8397     2.2901     5.8193 
   H  34    4.2047     3.5865     4.9493     2.3520     2.1114     6.1504 
   H  35    1.8396     1.2564     2.6814     2.2146     3.7289     3.1408 
   H  36    3.1408     3.6974     2.8388     4.9340     5.7745     1.8397 
   H  37    3.4850     4.4803     2.4933     5.3763     5.2005     1.8397 
   H  38    3.4849     4.1554     3.0037     5.3763     6.0634     1.8397 
   H  39    3.6200     3.7556     3.7556     4.9340     6.1810     3.1408 
   H  40    5.6200     6.5053     4.7802     7.6200     7.8144     3.6200 
   H  41    5.0105     5.7475     4.3791     6.9530     7.4970     3.1408 
   H  42    4.9081     5.9044     3.9137     6.7780     6.4705     3.1995 
   H  43    5.7745     6.7684     4.7831     7.6540     7.3297     4.0130 
   H  44    5.7167     6.6853     4.7611     7.6699     7.5433     3.8121 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    3.6055     0.0000 
   C   9    2.6457     5.5678     0.0000 
   C  10    2.0000     1.7320     4.3589     0.0000 
   C  11    2.6458     2.0000     5.1962     1.0001     0.0000 
   C  12    3.6056     3.6055     6.2450     2.6458     1.7320     0.0000 
   C  13    3.4641     6.5574     1.0000     5.2915     6.0828     7.0000 
   C  14    2.9999     5.2915     1.0000     4.3589     5.2915     6.5574 
   C  15    1.0000     4.0000     1.7320     2.6457     3.4641     4.5826 
   C  16    2.6457     1.0000     4.5826     1.0000     1.7321     3.4641 
   C  17    3.6056     1.7321     6.0828     1.7321     1.0000     2.0000 
   C  18    4.0001     4.5826     6.5575     3.4642     2.6458     1.0001 
   C  19    5.0001     5.2915     7.5499     4.3590     3.4641     1.7321 
   C  20    4.3589     3.4641     7.0000     3.0000     2.0000     1.0000 
   C  21    4.0000     1.0000     6.2450     2.0000     1.7321     3.0000 
   C  22    5.5678     5.1962     8.1854     4.5826     3.6055     2.0000 
   C  23    5.2916     4.3590     7.9373     4.0001     3.0000     1.7321 
   C  24    5.5678     6.2450     8.0000     5.1962     4.3589     2.6458 
   H  25    2.2145     4.9562     0.6200     3.7979     4.6695     5.8141 
   H  26    1.8397     5.3371     1.4158     3.8242     4.4726     5.2100 
   H  27    2.2146     3.3533     4.8399     1.8397     1.4158     1.4158 
   H  28    0.6201     4.0601     2.8292     2.3716     2.8292     3.4849 
   H  29    3.8121     6.6677     1.1766     5.5256     6.3723     7.3996 
   H  30    4.0130     7.1725     1.6200     5.8808     6.6486     7.4969 
   H  31    3.1995     6.5047     1.1766     5.1222     5.8449     6.6344 
   H  32    2.4824     4.6842     1.1766     3.7436     4.6842     5.9889 
   H  33    3.3533     5.2100     1.6200     4.4726     5.4429     6.8180 
   H  34    3.5504     5.9014     1.1766     4.9752     5.9015     7.1345 
   H  35    2.6008     1.4158     4.2029     1.4157     2.2901     4.0130 
   H  36    4.0601     2.2901     6.6018     2.2901     1.4158     1.7732 
   H  37    3.7290     4.8213     6.1988     3.5192     2.8292     1.4158 
   H  38    4.3318     2.9436     6.9386     2.7431     1.7732     1.4158 
   H  39    4.6200     1.4158     6.8428     2.6200     2.2901     3.3533 
   H  40    6.1810     5.7415     8.7923     5.1928     4.2100     2.6200 
   H  41    5.7745     4.4727     8.4158     4.3434     3.3533     2.2901 
   H  42    5.1006     6.1022     7.4695     4.9156     4.1517     2.5121 
   H  43    5.9770     6.8428     8.3273     5.7415     4.9339     3.2380 
   H  44    6.0625     6.4446     8.5425     5.5323     4.6402     2.9083 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    2.6457     2.0000     0.0000 
   C  16    5.5678     4.3589     3.0000     0.0000 
   C  17    7.0000     6.0828     4.3589     2.0000     0.0000 
   C  18    7.2111     7.0000     5.0001     4.3590     3.0000     0.0000 
   C  19    8.1854     8.0000     6.0000     5.1962     3.6055     1.0000 
   C  20    7.8102     7.2111     5.2915     3.6055     1.7320     1.7321 
   C  21    7.2111     6.0827     4.5826     1.7320     1.0001     4.0001 
   C  22    8.8882     8.5440     6.5575     5.2915     3.4641     1.7320 
   C  23    8.7178     8.1854     6.2450     4.5826     2.6458     2.0000 
   C  24    8.5440     8.5440     6.5575     6.0828     4.5826     1.7320 
   H  25    1.6200     0.8743     1.2346     3.9755     5.5285     6.1988 
   H  26    1.8397     2.2901     1.4158     4.3433     5.4428     5.3763 
   H  27    5.5843     5.2004     3.2069     2.8292     2.2901     1.8397 
   H  28    3.5192     3.3533     1.4158     3.1408     3.8242     3.7289 
   H  29    0.6200     1.5200     2.9083     5.6972     7.2530     7.6700 
   H  30    0.6200     2.2901     3.2380     6.1810     7.5792     7.6541 
   H  31    0.6200     2.1114     2.5121     5.5055     6.7943     6.7780 
   H  32    2.1114     0.6200     1.4955     3.7437     5.4651     6.4705 
   H  33    2.2901     0.6201     2.3716     4.3318     6.1648     7.3298 
   H  34    1.5200     0.6200     2.5557     4.9753     6.7008     7.5433 
   H  35    5.2004     3.8787     2.7431     0.6200     2.6200     4.8708 
   H  36    7.4970     6.6486     4.8708     2.6200     0.6200     2.7431 
   H  37    6.7959     6.7115     4.7207     4.4727     3.3533     0.6200 
   H  38    7.7952     7.0643     5.2100     3.2070     1.2347     2.2901 
   H  39    7.8144     6.6486     5.1927     2.2901     1.4158     4.3434 
   H  40    9.4828     9.1610     7.1725     5.8809     4.0130     2.2900 
   H  41    9.2231     8.6142     6.7056     4.8213     2.8292     2.6200 
   H  42    7.9825     8.0494     6.0780     5.8449     4.5067     1.5200 
   H  43    8.8161     8.9209     6.9530     6.6486     5.1927     2.2900 
   H  44    9.1131     9.0540     7.0589     6.3723     4.7390     2.1114 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    4.5826     2.6458     0.0000 
   C  22    1.0000     1.7321     4.3590     0.0000 
   C  23    1.7320     1.0001     3.4642     1.0000     0.0000 
   C  24    1.0000     3.0000     5.5678     1.7320     2.6457     0.0000 
   H  25    7.1975     6.5241     5.6519     7.7823     7.4796     7.7087 
   H  26    6.3470     6.0633     5.8193     7.0643     6.9386     6.7115 
   H  27    2.8292     2.2901     3.1408     3.3533     3.1408     3.5191 
   H  28    4.7206     4.3318     4.3433     5.3763     5.2100     5.2004 
   H  29    8.6546     8.1703     7.3846     9.3221     9.1010     9.0540 
   H  30    8.6142     8.3333     7.8144     9.3512     9.2231     8.9210 
   H  31    7.7374     7.4843     7.0878     8.4775     8.3631     8.0494 
   H  32    7.4695     6.6176     5.4651     7.9825     7.5974     8.0494 
   H  33    8.3274     7.4071     6.0634     8.8162     8.3956     8.9210 
   H  34    8.5425     7.8086     6.7008     9.1131     8.7778     9.0540 
   H  35    5.7415     4.2100     2.2900     5.8809     5.1928     6.6018 
   H  36    3.2070     1.2347     1.4158     2.9436     2.0699     4.2029 
   H  37    1.4158     2.2901     4.3434     2.2901     2.6200     1.8396 
   H  38    2.6200     0.6200     2.0699     2.2901     1.4158     3.6200 
   H  39    4.8213     2.8292     0.6200     4.4727     3.5192     5.8194 
   H  40    1.4158     2.2901     4.8708     0.6200     1.4157     1.8397 
   H  41    2.2901     1.4158     3.5192     1.4158     0.6200     3.1407 
   H  42    1.1766     3.0634     5.5055     2.1114     2.9083     0.6200 
   H  43    1.6199     3.6200     6.1810     2.2900     3.2379     0.6200 
   H  44    1.1766     3.0634     5.6973     1.5200     2.5121     0.6200 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.4674     0.0000 
   H  27    4.4292     3.7979     0.0000 
   H  28    2.5086     1.7320     2.0699     0.0000 
   H  29    1.7346     2.3470     5.9887     3.9475     0.0000 
   H  30    2.2400     2.2901     6.0828     4.0130     0.8768     0.0000 
   H  31    1.7346     1.4245     5.2224     3.1552     1.2400     0.8768 
   H  32    0.6949     2.1342     4.6531     2.8995     2.0379     2.7145 
   H  33    1.4158     2.8737     5.5040     3.7760     1.9721     2.8059 
   H  34    1.3470     2.5890     5.7624     3.8536     1.1121     1.9721 
   H  35    3.5851     4.1416     3.2380     3.1644     5.2761     5.8193 
   H  36    6.0634     5.8808     2.4522     4.2100     7.7766     8.0643 
   H  37    5.8837     4.9563     1.7321     3.3800     7.2810     7.2111 
   H  38    6.4284     6.1072     2.4522     4.3929     8.1150     8.3423 
   H  39    6.2450     6.4384     3.6739     4.9592     7.9747     8.4201 
   H  40    8.3955     7.6540     3.9665     5.9770     9.9243     9.9375 
   H  41    7.9373     7.4655     3.6739     5.7335     9.5861     9.7416 
   H  42    7.2030     6.1572     3.1552     4.6967     8.5036     8.3450 
   H  43    8.0717     6.9999     4.0130     5.5677     9.3469     9.1610 
   H  44    8.2300     7.2763     3.9474     5.7269     9.6129     9.5026 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.3520     0.0000 
   H  33    2.7145     0.8769     0.0000 
   H  34    2.0379     1.2399     0.8768     0.0000 
   H  35    5.1981     3.2750     3.7980     4.4869     0.0000 
   H  36    7.2596     6.0337     6.7523     7.2644     3.2400     0.0000 
   H  37    6.3345     6.2111     7.0820     7.2305     4.9340     3.1864 
   H  38    7.5130     6.4574     7.2111     7.6733     3.8242     0.6582 
   H  39    7.7007     6.0337     6.6018     7.2644     2.8059     1.6200 
   H  40    9.0623     8.6010     9.4358     9.7282     6.4759     3.4641 
   H  41    8.8885     8.0162     8.7924     9.2152     5.4400     2.2146 
   H  42    7.4765     7.5733     8.4486     8.5440     6.3310     4.2001 
   H  43    8.2977     8.4485     9.3240     9.4105     7.1535     4.8212 
   H  44    8.6289     8.5440     9.4106     9.5770     6.9178     4.2962 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.8059     0.0000 
   H  39    4.7432     2.2146     0.0000 
   H  40    2.8059     2.8059     4.9340     0.0000 
   H  41    3.2400     1.6200     3.4642     1.6199     0.0000 
   H  42    1.4244     3.6727     5.8173     2.3470     3.4624     0.0000 
   H  43    2.2900     4.2400     6.4384     2.2901     3.7058     0.8768 
   H  44    2.3470     3.6727     5.8871     1.4245     2.9170     1.2399 

              H  43      H  44
              ----------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 



ATOMIC CHARGES
   S   1    0.0787854001
   O   2   -0.1497584057
   O   3   -0.1497584057
   O   4   -0.2512319743
   N   5   -0.2958695948
   N   6   -0.3128697805
   N   7   -0.1692217379
   N   8   -0.2611898612
   C   9    0.0189785675
   C  10    0.1475999728
   C  11    0.0612191738
   C  12    0.0316017128
   C  13   -0.0468374853
   C  14   -0.0468374853
   C  15    0.3190721740
   C  16    0.0559843412
   C  17   -0.0204712120
   C  18   -0.0376245982
   C  19   -0.0486971359
   C  20   -0.0405251150
   C  21    0.0294306364
   C  22   -0.0587238211
   C  23   -0.0597596959
   C  24   -0.0396508553
   H  25    0.0493142433
   H  26    0.1505365180
   H  27    0.1522039573
   H  28    0.1781246786
   H  29    0.0247374551
   H  30    0.0247374551
   H  31    0.0247374551
   H  32    0.0247374551
   H  33    0.0247374551
   H  34    0.0247374551
   H  35    0.0850006644
   H  36    0.0651780203
   H  37    0.0638673708
   H  38    0.0636043022
   H  39    0.0829937909
   H  40    0.0620214285
   H  41    0.0618234686
   H  42    0.0277540040
   H  43    0.0277540040
   H  44    0.0277540040


BOND ANGLES
   2    1    3   O2  So2   O2    179.974
   2    1    7   O2  So2  Nam     90.000
   2    1   10   O2  So2  Car     90.000
   3    1    7   O2  So2  Nam     90.000
   3    1   10   O2  So2  Car     90.000
   7    1   10  Nam  So2  Car    179.974
   9    5   15   C3  Nam   C2    120.001
   9    5   26   C3  Nam   HC    120.002
  15    5   26   C2  Nam   HC    119.997
  11    6   12  Car  Npl  Car    119.999
  11    6   27  Car  Npl   HC    120.001
  12    6   27  Car  Npl   HC    120.001
   1    7   15  So2  Nam   C2    120.001
   1    7   28  So2  Nam   HC    119.997
  15    7   28   C2  Nam   HC    120.002
  16    8   21  Car  Nar  Car    120.001
   5    9   13  Nam   C3   C3    120.001
   5    9   14  Nam   C3   C3    119.999
   5    9   25  Nam   C3   HC     59.999
  13    9   14   C3   C3   C3    120.001
  13    9   25   C3   C3   HC    179.974
  14    9   25   C3   C3   HC     59.999
   1   10   11  So2  Car  Car    119.998
   1   10   16  So2  Car  Car    120.001
  11   10   16  Car  Car  Car    120.001
   6   11   10  Npl  Car  Car    120.001
   6   11   17  Npl  Car  Car    120.001
  10   11   17  Car  Car  Car    119.998
   6   12   18  Npl  Car  Car    120.001
   6   12   20  Npl  Car  Car    120.001
  18   12   20  Car  Car  Car    119.998
   9   13   29   C3   C3   HC     90.000
   9   13   30   C3   C3   HC    179.974
   9   13   31   C3   C3   HC     90.000
  29   13   30   HC   C3   HC     90.000
  29   13   31   HC   C3   HC    179.974
  30   13   31   HC   C3   HC     90.000
   9   14   32   C3   C3   HC     89.999
   9   14   33   C3   C3   HC    179.974
   9   14   34   C3   C3   HC     90.001
  32   14   33   HC   C3   HC     90.005
  32   14   34   HC   C3   HC    179.974
  33   14   34   HC   C3   HC     89.995
   4   15    5   O2   C2  Nam    120.001
   4   15    7   O2   C2  Nam    119.999
   5   15    7  Nam   C2  Nam    120.001
   8   16   10  Nar  Car  Car    120.001
   8   16   35  Nar  Car   HC    120.002
  10   16   35  Car  Car   HC    119.998
  11   17   21  Car  Car  Car    119.998
  11   17   36  Car  Car   HC    120.002
  21   17   36  Car  Car   HC    120.000
  12   18   19  Car  Car  Car    120.001
  12   18   37  Car  Car   HC    119.998
  19   18   37  Car  Car   HC    120.001
  18   19   22  Car  Car  Car    120.001
  18   19   24  Car  Car   C3    119.999
  22   19   24  Car  Car   C3    120.001
  12   20   23  Car  Car  Car    119.998
  12   20   38  Car  Car   HC    120.002
  23   20   38  Car  Car   HC    120.000
   8   21   17  Nar  Car  Car    120.001
   8   21   39  Nar  Car   HC    120.001
  17   21   39  Car  Car   HC    119.998
  19   22   23  Car  Car  Car    120.001
  19   22   40  Car  Car   HC    120.002
  23   22   40  Car  Car   HC    119.998
  20   23   22  Car  Car  Car    120.001
  20   23   41  Car  Car   HC    119.998
  22   23   41  Car  Car   HC    120.001
  19   24   42  Car   C3   HC     89.999
  19   24   43  Car   C3   HC    179.974
  19   24   44  Car   C3   HC     90.001
  42   24   43   HC   C3   HC     90.000
  42   24   44   HC   C3   HC    179.974
  43   24   44   HC   C3   HC     90.000


TORSION ANGLES
   2    1    7   15      0.026
   2    1    7   28    179.974
   3    1    7   15    179.974
   3    1    7   28      0.026
  10    1    7   15    180.000
  10    1    7   28    180.000
   2    1   10   11    179.974
   2    1   10   16      0.026
   3    1   10   11      0.026
   3    1   10   16    179.974
   7    1   10   11    180.000
   7    1   10   16    180.000
  15    5    9   13    179.974
  15    5    9   14      0.026
  15    5    9   25      0.026
  26    5    9   13      0.026
  26    5    9   14    179.974
  26    5    9   25    179.974
   9    5   15    4      0.026
   9    5   15    7    179.974
  26    5   15    4    179.974
  26    5   15    7      0.026
  12    6   11   10    179.974
  12    6   11   17      0.026
  27    6   11   10      0.026
  27    6   11   17    179.974
  11    6   12   18    179.974
  11    6   12   20      0.026
  27    6   12   18      0.026
  27    6   12   20    179.974
   1    7   15    4      0.026
   1    7   15    5    179.974
  28    7   15    4    179.974
  28    7   15    5      0.026
  21    8   16   10      0.026
  21    8   16   35    179.974
  16    8   21   17      0.026
  16    8   21   39    179.974
   5    9   13   29    179.974
   5    9   13   30    180.000
   5    9   13   31      0.026
  14    9   13   29      0.026
  14    9   13   30    180.000
  14    9   13   31    179.974
  25    9   13   29    180.000
  25    9   13   30    180.000
  25    9   13   31    180.000
   5    9   14   32      0.026
   5    9   14   33    179.974
   5    9   14   34    179.974
  13    9   14   32    179.974
  13    9   14   33      0.026
  13    9   14   34      0.026
  25    9   14   32      0.026
  25    9   14   33    179.974
  25    9   14   34    179.974
   1   10   11    6      0.026
   1   10   11   17    179.974
  16   10   11    6    179.974
  16   10   11   17      0.026
   1   10   16    8    179.974
   1   10   16   35      0.026
  11   10   16    8      0.026
  11   10   16   35    179.974
   6   11   17   21    179.974
   6   11   17   36      0.026
  10   11   17   21      0.026
  10   11   17   36    179.974
   6   12   18   19    179.974
   6   12   18   37      0.026
  20   12   18   19      0.026
  20   12   18   37    179.974
   6   12   20   23    179.974
   6   12   20   38      0.026
  18   12   20   23      0.026
  18   12   20   38    179.974
  11   17   21    8      0.026
  11   17   21   39    179.974
  36   17   21    8    179.974
  36   17   21   39      0.026
  12   18   19   22      0.026
  12   18   19   24    179.974
  37   18   19   22    179.974
  37   18   19   24      0.026
  18   19   22   23      0.026
  18   19   22   40    179.974
  24   19   22   23    179.974
  24   19   22   40      0.026
  18   19   24   42      0.026
  18   19   24   43      0.026
  18   19   24   44    179.974
  22   19   24   42    179.974
  22   19   24   43    179.974
  22   19   24   44      0.026
  12   20   23   22      0.026
  12   20   23   41    179.974
  38   20   23   22    179.974
  38   20   23   41      0.026
  19   22   23   20      0.026
  19   22   23   41    179.974
  40   22   23   20    179.974
  40   22   23   41      0.026