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2-chloro-2-(4'-aminosulfonylphenylhydrazono)acetic acid ethyl ester
2-chloro-2-(4'-aminosulfonylphenylhydrazono)acetic acid ethyl ester
ID: BP-12174
Supplier:BroadPharm

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SMILES:S(=O)(=O)(c1ccc(N/N=C(/C(=O)OCC)\Cl)cc1)N	
FORMULA: C10H12ClN3O4S
MASS: 305.7380
EXACT MASS: 305.0237046
INTERATOMIC DISTANCES

              S   1      C   2      N   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    3.3436     0.0000 
   N   3    2.7514     0.6010     0.0000 
   C   4    3.7472     0.5975     1.0375     0.0000 
   C   5    0.6010     2.7514     2.1640     3.1739     0.0000 
   O   6    0.5981     3.8987     3.3008     4.2718     1.1892     0.0000 
   O   7    0.5952     3.1492     2.5483     3.4773     0.7278     0.8458 
   N   8    2.4006     1.0417     0.6011     1.5870     1.7995     2.9829 
   N   9    0.5975     3.7472     3.1739     4.1973     1.0375     0.7267 
   O  10    3.6499     1.0378     1.1985     0.6000     3.1167     4.1260 
  Cl  11    3.6006     0.5958     1.0362     1.0341     2.9996     4.1817 
   C  12    1.0398     2.6173     2.0792     3.1167     0.6000     1.6246 
   C  13    1.0416     2.4006     1.7996     2.7475     0.6010     1.5258 
   C  14    1.7995     1.5910     1.0417     2.0792     1.1985     2.3829 
   O  15    4.3280     1.0375     1.5869     0.6010     3.7472     4.8615 
   C  16    1.5890     2.0792     1.5870     2.6132     1.0398     2.1859 
   C  17    1.5869     1.8032     1.2021     2.1640     1.0375     2.1103 
   C  18    4.7608     1.5829     2.0750     1.0375     4.1973     5.2683 
   C  19    5.3326     2.0750     2.6131     1.5869     4.7608     5.8498 

              O   7      N   8      N   9      O  10     Cl  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    2.3189     0.0000 
   N   9    1.1826     2.7474     0.0000 
   O  10    3.2965     1.7996     4.1542     0.0000 
  Cl  11    3.4934     1.2000     3.9330     1.5825     0.0000 
   C  12    1.3247     1.5869     1.1985     3.1739     2.7500     0.0000 
   C  13    0.7500     1.5863     1.5869     2.6132     2.7474     1.0398 
   C  14    1.7432     0.6010     2.1600     2.1640     1.8011     1.0375 
   O  15    4.0738     2.0792     4.7608     1.0398     1.1964     3.6499 
   C  16    1.7357     1.0375     1.7995     2.7475     2.1629     0.6010 
   C  17    1.3467     1.0398     2.0750     2.0792     2.1631     1.1985 
   C  18    4.4545     2.6132     5.2263     1.1985     1.7939     4.1542 
   C  19    5.0426     3.1167     5.7830     1.7995     2.1588     4.6846 

              C  13      C  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0378     0.0000 
   O  15    3.3397     2.6173     0.0000 
   C  16    1.2000     0.5975     3.1167     0.0000 
   C  17    0.5975     0.6000     2.7514     1.0378     0.0000 
   C  18    3.7432     3.1167     0.5975     3.6458     3.1739     0.0000 
   C  19    4.3240     3.6499     1.0375     4.1542     3.7472     0.6010 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   S   1    0.0934986217
   C   2    0.2329515912
   N   3   -0.1405317445
   C   4    0.3717605743
   C   5    0.1251327563
   O   6   -0.1502951059
   O   7   -0.1502951059
   N   8   -0.1161611175
   N   9    0.0392102019
   O  10   -0.2421372833
  Cl  11   -0.0532448669
   C  12    0.0213954465
   C  13    0.0213954465
   C  14    0.0915734617
   O  15   -0.4437548121
   C  16    0.0196230112
   C  17    0.0196230112
   C  18    0.2089728365
   C  19    0.0512830772


BOND ANGLES
   5    1    6  Car  So2   O2    165.221
   5    1    7  Car  So2   O2     74.950
   5    1    9  Car  So2   N3    119.917
   6    1    7   O2  So2   O2     90.271
   6    1    9   O2  So2   N3     74.862
   7    1    9   O2  So2   N3    165.133
   3    2    4   N2   C2   C2    119.917
   3    2   11   N2   C2   Cl    119.944
   4    2   11   C2   C2   Cl    120.140
   2    3    8   C2   N2  Npl    120.118
   2    4   10   C2   C2   O2    120.140
   2    4   15   C2   C2   O3    119.917
  10    4   15   O2   C2   O3    119.944
   1    5   12  So2  Car  Car    119.944
   1    5   13  So2  Car  Car    120.113
  12    5   13  Car  Car  Car    119.944
   3    8   14   N2  Npl  Car    120.118
   5   12   16  Car  Car  Car    119.944
   5   13   17  Car  Car  Car    119.917
   8   14   17  Npl  Car  Car    119.944
   8   14   16  Npl  Car  Car    119.917
  16   14   17  Car  Car  Car    120.140
   4   15   18   C2   O3   C3    119.917
  12   16   14  Car  Car  Car    119.917
  13   17   14  Car  Car  Car    120.140
  15   18   19   O3   C3   C3    119.917


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