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2-(2-amino-3-benzoyl-phenyl)-2-methylsulfanyl-acetamide
2-(2-amino-3-benzoyl-phenyl)-2-methylsulfanyl-acetamide ID: AN-3699
CAS:78281-61-5
Supplier:AN PharmaTech Co Ltd

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SMILES:S(C(c1c(N)c(ccc1)C(=O)c1ccccc1)C(=O)N)C	15634727
FORMULA: C16H16N2O2S
MASS: 300.3754
EXACT MASS: 300.0932488
INTERATOMIC DISTANCES

              S   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    2.6457     5.0000     0.0000 
   N   4    1.7320     1.7321     3.6055     0.0000 
   N   5    2.0000     5.2915     1.7321     3.6055     0.0000 
   C   6    1.7320     3.0000     2.0000     1.7320     2.6458     0.0000 
   C   7    1.0000     3.6055     1.7320     2.0000     1.7321     1.0000 
   C   8    2.0000     2.0000     2.9999     1.0000     3.4641     1.0000 
   C   9    3.0000     1.7320     3.6055     1.7321     4.3590     1.7321 
   C  10    2.6457     3.6056     1.7320     2.6457     3.0000     1.0000 
   C  11    3.6056     2.6457     3.4641     2.6458     4.5826     2.0000 
   C  12    3.6055     1.0000     4.5826     2.0000     5.1962     2.6458 
   C  13    3.4641     3.4641     2.6457     3.0000     4.0000     1.7320 
   C  14    1.7320     4.5826     1.0000     2.9999     1.0001     1.7320 
   C  15    4.5826     1.7320     5.2915     3.0000     6.0828     3.4641 
   C  16    5.0000     2.6457     5.1961     3.6056     6.2450     3.6055 
   C  17    5.2915     2.0000     6.2449     3.6055     6.9282     4.3589 
   C  18    1.0000     4.3589     3.0000     2.6457     1.7321     2.6457 
   C  19    6.0000     3.4641     6.0827     4.5826     7.2111     4.5826 
   C  20    6.2450     3.0000     7.0000     4.5826     7.8103     5.1962 
   C  21    6.5575     3.6056     6.9282     5.0001     7.9373     5.2915 
   H  22    0.8743     4.0602     1.8397     2.3716     1.2347     1.6200 
   H  23    2.8292     4.2100     1.2347     3.1407     2.7431     1.4158 
   H  24    4.2100     2.8292     4.0130     3.1408     5.1928     2.6200 
   H  25    4.0130     4.0131     2.8291     3.6200     4.3433     2.2901 
   H  26    1.2347     2.2901     3.4849     0.6200     3.2070     1.8397 
   H  27    2.2901     1.2347     4.2100     0.6201     4.2101     2.2901 
   H  28    4.7206     2.8292     4.6695     3.4849     5.8142     3.2070 
   H  29    5.2100     1.7732     6.4221     3.4849     6.9559     4.4726 
   H  30    1.1766     4.1517     3.5505     2.5120     2.3521     2.9083 
   H  31    1.6200     4.9340     3.3533     3.2380     1.8397     3.2380 
   H  32    1.1766     4.6402     2.4825     2.9082     1.1121     2.5121 
   H  33    6.3328     4.0130     6.1647     5.0104     7.4070     4.8212 
   H  34    6.7055     3.3533     7.5792     5.0105     8.3334     5.7415 
   H  35    2.6200     5.8809     1.8397     4.2100     0.6200     3.1408 
   H  36    1.7733     5.2101     2.2901     3.4849     0.6200     2.8292 
   H  37    7.1725     4.2100     7.4715     5.6200     8.5255     5.8809 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6458     1.0001     0.0000 
   C  10    1.7320     1.7320     2.0000     0.0000 
   C  11    3.0000     1.7321     1.0000     1.7321     0.0000 
   C  12    3.4641     1.7321     1.0000     3.0000     1.7320     0.0000 
   C  13    2.6457     2.0000     1.7321     1.0000     1.0001     2.6458 
   C  14    1.0000     2.6457     3.4641     2.0000     3.6055     4.3589 
   C  15    4.3589     2.6458     1.7320     3.6055     2.0000     1.0000 
   C  16    4.5826     3.0000     2.0000     3.4641     1.7320     1.7320 
   C  17    5.1961     3.4641     2.6457     4.5826     2.9999     1.7320 
   C  18    1.7320     2.9999     4.0000     3.4641     4.5826     4.5826 
   C  19    5.5677     4.0000     2.9999     4.3589     2.6457     2.6457 
   C  20    6.0828     4.3590     3.4641     5.2915     3.6055     2.6458 
   C  21    6.2450     4.5826     3.6055     5.1962     3.4641     3.0000 
   H  22    0.6201     2.2901     3.2380     2.2901     3.6201     4.0131 
   H  23    1.8397     2.2900     2.6200     0.6200     2.2901     3.6200 
   H  24    3.6200     2.2901     1.4158     2.2901     0.6200     1.8397 
   H  25    3.1407     2.6200     2.2901     1.4158     1.4158     3.1408 
   H  26    1.7732     1.4158     2.2901     2.8292     3.1408     2.6200 
   H  27    2.6200     1.4158     1.8397     3.1408     2.8292     1.7732 
   H  28    4.2029     2.7431     1.7732     2.9436     1.2347     1.8397 
   H  29    5.2330     3.5191     2.8291     4.8212     3.3532     1.8396 
   H  30    2.1114     3.0633     4.0477     3.8121     4.7390     4.5067 
   H  31    2.2901     3.6200     4.6201     4.0130     5.1928     5.1928 
   H  32    1.5200     3.0633     4.0478     3.1995     4.5067     4.7390 
   H  33    5.8193     4.3433     3.3532     4.4726     2.8291     3.1407 
   H  34    6.6018     4.8708     4.0130     5.8809     4.2100     3.1408 
   H  35    2.2901     4.0130     4.8708     3.3533     5.0105     5.7415 
   H  36    1.8397     3.5191     4.4727     3.3533     4.8213     5.2331 
   H  37    6.8428     5.1928     4.2100     5.7415     4.0130     3.6200 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.9999     0.0000 
   C  15    3.0000     5.1961     0.0000 
   C  16    2.6458     5.2915     1.0000     0.0000 
   C  17    4.0000     6.0827     1.0000     1.7320     0.0000 
   C  18    4.3589     2.0000     5.5677     6.0000     6.2449     0.0000 
   C  19    3.4641     6.2449     1.7320     1.0000     2.0000     6.9999 
   C  20    4.5826     6.9282     1.7321     2.0000     1.0001     7.2111 
   C  21    4.3590     7.0000     2.0000     1.7321     1.7321     7.5498 
   H  22    3.2380     0.8743     4.9340     5.1928     5.7415     1.2346 
   H  23    1.4157     1.7732     4.2100     4.0130     5.1927     3.5191 
   H  24    1.4158     4.2100     1.7732     1.2347     2.7430     5.1927 
   H  25    0.6200     3.3532     3.3533     2.8292     4.3433     4.8707 
   H  26    3.3533     2.7430     3.6200     4.2100     4.2100     2.0698 
   H  27    3.3533     3.6200     2.7430     3.4849     3.2069     3.1408 
   H  28    2.0699     4.8399     1.4158     0.6200     2.2900     5.7153 
   H  29    4.3433     6.1647     1.4158     2.2901     0.6200     6.1256 
   H  30    4.6402     2.5558     5.5054     6.0319     6.1021     0.6200 
   H  31    4.9340     2.3716     6.1810     6.6200     6.8428     0.6201 
   H  32    4.1517     1.4956     5.6972     6.0319     6.4445     0.6200 
   H  33    3.5191     6.4221     2.2901     1.4158     2.6200     7.3296 
   H  34    5.1928     7.4715     2.2901     2.6200     1.4158     7.6540 
   H  35    4.3433     1.4158     6.6018     6.7055     7.4715     2.2901 
   H  36    4.3433     1.4158     6.1648     6.4222     6.9559     1.2347 
   H  37    4.8708     7.5792     2.6200     2.2901     2.2901     8.1660 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7321     0.0000 
   C  21    1.0001     1.0000     0.0000 
   H  22    6.1810     6.6487     6.8429     0.0000 
   H  23    4.8707     5.8809     5.7415     2.2901     0.0000 
   H  24    2.0698     3.2070     2.9436     4.2400     2.8059     0.0000 
   H  25    3.5191     4.8213     4.4727     3.7058     1.6199     1.6200 
   H  26    5.1927     5.1928     5.6200     2.0000     3.2380     3.6739 
   H  27    4.4186     4.2029     4.7206     2.9789     3.6739     3.2380 
   H  28    1.4157     2.6200     2.2901     4.8213     3.4641     0.6582 
   H  29    2.6200     1.4158     2.2901     5.7415     5.4399     3.1864 
   H  30    7.0273     7.0878     7.5040     1.7270     3.9474     5.3312 
   H  31    7.6200     7.8144     8.1661     1.7320     4.0131     5.8050 
   H  32    7.0273     7.3846     7.6458     0.9137     3.1552     5.1259 
   H  33    0.6200     2.2901     1.4158     6.4384     4.9339     2.2146 
   H  34    2.2901     0.6200     1.4158     7.1536     6.4759     3.8242 
   H  35    7.6540     8.3334     8.4158     1.8396     3.0000     5.6083 
   H  36    7.4070     7.8744     8.0775     1.2347     3.1864     5.4400 
   H  37    1.4158     1.4158     0.6200     7.4443     6.2700     3.4641 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.9665     0.0000 
   H  27    3.9665     1.0739     0.0000 
   H  28    2.2146     4.0601     3.4724     0.0000 
   H  29    4.7432     4.0601     3.0073     2.8059     0.0000 
   H  30    5.1886     1.8960     2.9170     5.8064     5.9240     0.0000 
   H  31    5.4271     2.6458     3.7059     6.3328     6.7055     0.8769 
   H  32    4.6147     2.3963     3.4624     5.6906     6.3813     1.2399 
   H  33    3.4641     5.6083     4.9003     1.6199     3.2400     7.4009 
   H  34    5.4400     5.6083     4.5826     3.2400     1.6200     7.4936 
   H  35    4.6200     3.8242     4.8185     6.2450     7.5228     2.9056 
   H  36    4.7432     3.0074     4.0602     6.0360     6.9282     1.8414 
   H  37    4.9340     6.2400     5.3371     2.8059     2.8059     8.1237 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    7.9481     7.3104     0.0000 
   H  34    8.2482     7.8601     2.8059     0.0000 
   H  35    2.2901     1.6779     7.8143     8.8689     0.0000 
   H  36    1.2347     0.6534     7.6484     8.3705     1.0739     0.0000 
   H  37    8.7828     8.2548     1.6200     1.6200     8.9941     8.6784 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
   S   1   -0.1466496373
   O   2   -0.2865904293
   O   3   -0.2744569241
   N   4   -0.3571642342
   N   5   -0.3281393307
   C   6   -0.0043929287
   C   7    0.1074808450
   C   8    0.0402399773
   C   9    0.0431647279
   C  10   -0.0552634883
   C  11   -0.0491279476
   C  12    0.1949047668
   C  13   -0.0606688705
   C  14    0.2278999139
   C  15    0.0223176182
   C  16   -0.0509180929
   C  17   -0.0509180929
   C  18   -0.0170662003
   C  19   -0.0610863628
   C  20   -0.0610863628
   C  21   -0.0617201699
   H  22    0.0556898038
   H  23    0.0621328969
   H  24    0.0625188681
   H  25    0.0617875539
   H  26    0.1423482883
   H  27    0.1423482883
   H  28    0.0624602652
   H  29    0.0624602652
   H  30    0.0340789591
   H  31    0.0340789591
   H  32    0.0340789591
   H  33    0.0617772765
   H  34    0.0617772765
   H  35    0.1449724841
   H  36    0.1449724841
   H  37    0.0617585949


BOND ANGLES
   7    1   18   C3   S3   C3    120.001
   8    4   26  Car  Npl   HC    120.002
   8    4   27  Car  Npl   HC    119.997
  26    4   27   HC  Npl   HC    120.001
  14    5   35   C2  Nam   HC    120.000
  14    5   36   C2  Nam   HC    119.998
  35    5   36   HC  Nam   HC    120.002
   7    6    8   C3  Car  Car    119.999
   7    6   10   C3  Car  Car    120.001
   8    6   10  Car  Car  Car    120.001
   1    7    6   S3   C3  Car    120.001
   1    7   14   S3   C3   C2    120.001
   1    7   22   S3   C3   HC     60.003
   6    7   14  Car   C3   C2    119.999
   6    7   22  Car   C3   HC    179.974
  14    7   22   C2   C3   HC     59.998
   4    8    6  Npl  Car  Car    120.001
   4    8    9  Npl  Car  Car    119.998
   6    8    9  Car  Car  Car    120.001
   8    9   11  Car  Car  Car    119.998
   8    9   12  Car  Car   C2    120.001
  11    9   12  Car  Car   C2    120.001
   6   10   13  Car  Car  Car    120.001
   6   10   23  Car  Car   HC    120.002
  13   10   23  Car  Car   HC    119.998
   9   11   13  Car  Car  Car    119.998
   9   11   24  Car  Car   HC    120.002
  13   11   24  Car  Car   HC    120.000
   2   12    9   O2   C2  Car    120.001
   2   12   15   O2   C2  Car    120.001
   9   12   15  Car   C2  Car    119.999
  10   13   11  Car  Car  Car    120.001
  10   13   25  Car  Car   HC    120.001
  11   13   25  Car  Car   HC    119.998
   3   14    5   O2   C2  Nam    119.998
   3   14    7   O2   C2   C3    120.001
   5   14    7  Nam   C2   C3    120.001
  12   15   16   C2  Car  Car    120.001
  12   15   17   C2  Car  Car    119.999
  16   15   17  Car  Car  Car    120.001
  15   16   19  Car  Car  Car    120.001
  15   16   28  Car  Car   HC    120.002
  19   16   28  Car  Car   HC    119.998
  15   17   20  Car  Car  Car    120.001
  15   17   29  Car  Car   HC    120.001
  20   17   29  Car  Car   HC    119.998
   1   18   30   S3   C3   HC     89.999
   1   18   31   S3   C3   HC    179.974
   1   18   32   S3   C3   HC     90.001
  30   18   31   HC   C3   HC     90.005
  30   18   32   HC   C3   HC    179.974
  31   18   32   HC   C3   HC     89.995
  16   19   21  Car  Car  Car    120.001
  16   19   33  Car  Car   HC    120.001
  21   19   33  Car  Car   HC    119.998
  17   20   21  Car  Car  Car    119.998
  17   20   34  Car  Car   HC    120.000
  21   20   34  Car  Car   HC    120.002
  19   21   20  Car  Car  Car    119.998
  19   21   37  Car  Car   HC    120.000
  20   21   37  Car  Car   HC    120.002


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


CHIRAL ATOMS
  34   20   21   37      0.026