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N,N-dimethylimidazole-1-sulfonamide
N,N-dimethylimidazole-1-sulfonamide ID: AN-1477
CAS:78162-58-0
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(N(C)C)n1ccnc1	395751
FORMULA: C5H9N3O2S
MASS: 175.2089
EXACT MASS: 175.0415475
INTERATOMIC DISTANCES

              S   1      O   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0000     2.0000     0.0000 
   N   4    1.0000     1.4142     1.4142     0.0000 
   N   5    1.0000     1.4142     1.4142     2.0000     0.0000 
   N   6    2.5876     2.5876     2.9488     3.5739     1.6180     0.0000 
   C   7    1.7320     1.5060     2.3942     1.0000     2.6457     4.0553 
   C   8    1.7320     2.3942     1.5060     1.0000     2.6457     4.2636 
   C   9    1.7820     2.4070     1.5992     2.7113     1.0000     1.6180 
   C  10    1.7820     1.5992     2.4070     2.7113     1.0000     0.9999 
   C  11    2.5876     2.9488     2.5876     3.5739     1.6180     1.0000 
   H  12    2.1115     2.5633     2.0848     1.1766     3.0875     4.6961 
   H  13    2.2901     3.0084     1.8543     1.6200     3.1408     4.7469 
   H  14    1.5200     2.3796     0.9790     1.1766     2.2884     3.8823 
   H  15    1.5200     0.9790     2.3796     1.1766     2.2884     3.5666 
   H  16    2.2901     1.8543     3.0084     1.6200     3.1408     4.4416 
   H  17    2.1115     2.0848     2.5633     1.1766     3.0875     4.5761 
   H  18    1.9763     2.7755     1.4520     2.7746     1.4537     2.2160 
   H  19    1.9763     1.4520     2.7755     2.7746     1.4537     1.4537 
   H  20    3.1609     3.5665     3.0434     4.1318     2.2159     1.4537 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    3.5129     3.0883     0.0000 
   C  10    3.0883     3.5129     1.6180     0.0000 
   C  11    4.2636     4.0553     0.9999     1.6180     0.0000 
   H  12    1.5200     0.6201     3.6336     3.8733     4.5761     0.0000 
   H  13    2.2901     0.6201     3.4493     4.0544     4.4416     0.8769 
   H  14    2.1114     0.6200     2.5772     3.2322     3.5666     1.2400 
   H  15    0.6200     2.1114     3.2322     2.5772     3.8823     2.0379 
   H  16    0.6201     2.2901     4.0544     3.4493     4.7469     1.9721 
   H  17    0.6201     1.5200     3.8733     3.6336     4.6961     1.1120 
   H  18    3.6765     2.9448     0.6200     2.2160     1.4537     3.5351 
   H  19    2.9448     3.6765     2.2160     0.6200     2.2160     3.9507 
   H  20    4.8590     4.5404     1.4537     2.2159     0.6200     5.0868 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    2.7145     2.3520     0.0000 
   H  16    2.8060     2.7145     0.8768     0.0000 
   H  17    1.9721     2.0379     1.2400     0.8769     0.0000 
   H  18    3.2062     2.3698     3.4922     4.2578     3.9507     0.0000 
   H  19    4.2578     3.4922     2.3698     3.2062     3.5351     2.7974 
   H  20    4.8802     4.0156     4.4935     5.3542     5.2723     1.7288 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    2.7973     0.0000 



ATOMIC CHARGES
   S   1    0.1241568137
   O   2   -0.1355313093
   O   3   -0.1355313093
   N   4   -0.1678121741
   N   5   -0.1965860011
   N   6   -0.2423678235
   C   7    0.0100790262
   C   8    0.0100790262
   C   9    0.0495907624
   C  10    0.1181625954
   C  11    0.0472906414
   H  12    0.0408286615
   H  13    0.0408286615
   H  14    0.0408286615
   H  15    0.0408286615
   H  16    0.0408286615
   H  17    0.0408286615
   H  18    0.0844251326
   H  19    0.1045389011
   H  20    0.0845337491


BOND ANGLES
   2    1    3   O2  So2   O2    179.974
   2    1    4   O2  So2   N3     90.000
   2    1    5   O2  So2  Nar     90.000
   3    1    4   O2  So2   N3     90.000
   3    1    5   O2  So2  Nar     90.000
   4    1    5   N3  So2  Nar    179.974
   1    4    7  So2   N3   C3    120.001
   1    4    8  So2   N3   C3    120.001
   7    4    8   C3   N3   C3    119.999
   1    5    9  So2  Nar  Car    126.001
   1    5   10  So2  Nar  Car    126.001
   9    5   10  Car  Nar  Car    107.997
  10    6   11  Car  Nar  Car    108.000
   4    7   15   N3   C3   HC     90.001
   4    7   16   N3   C3   HC    179.974
   4    7   17   N3   C3   HC     90.004
  15    7   16   HC   C3   HC     89.995
  15    7   17   HC   C3   HC    179.974
  16    7   17   HC   C3   HC     90.000
   4    8   12   N3   C3   HC     90.004
   4    8   13   N3   C3   HC    179.974
   4    8   14   N3   C3   HC     90.001
  12    8   13   HC   C3   HC     90.000
  12    8   14   HC   C3   HC    179.974
  13    8   14   HC   C3   HC     89.995
   5    9   11  Nar  Car  Car    108.001
   5    9   18  Nar  Car   HC    125.999
  11    9   18  Car  Car   HC    126.000
   5   10    6  Nar  Car  Nar    108.001
   5   10   19  Nar  Car   HC    125.999
   6   10   19  Nar  Car   HC    126.000
   6   11    9  Nar  Car  Car    108.000
   6   11   20  Nar  Car   HC    125.997
   9   11   20  Car  Car   HC    126.002


TORSION ANGLES
   2    1    4    7      0.026
   2    1    4    8    179.974
   3    1    4    7    179.974
   3    1    4    8      0.026
   5    1    4    7    180.000
   5    1    4    8    180.000
   2    1    5    9    179.974
   2    1    5   10      0.026
   3    1    5    9      0.026
   3    1    5   10    179.974
   4    1    5    9    180.000
   4    1    5   10    180.000
   1    4    7   15      0.026
   1    4    7   16      0.026
   1    4    7   17    179.974
   8    4    7   15    179.974
   8    4    7   16    179.974
   8    4    7   17      0.026
   1    4    8   12    179.974
   1    4    8   13      0.026
   1    4    8   14      0.026
   7    4    8   12      0.026
   7    4    8   13    179.974
   7    4    8   14    179.974
   1    5    9   11    179.974
   1    5    9   18      0.026
  10    5    9   11      0.026
  10    5    9   18    179.974
   1    5   10    6    179.974
   1    5   10   19      0.026
   9    5   10    6      0.026
   9    5   10   19    179.974
  11    6   10    5      0.026
  11    6   10   19    179.974
  10    6   11    9      0.026
  10    6   11   20    179.974
   5    9   11    6      0.026
   5    9   11   20    179.974
  18    9   11    6    179.974
  18    9   11   20      0.026