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Etazole 4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
Etazole
4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide ID: BBC/507
CAS:94-19-9
Supplier:Aronis

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SMILES:S(=O)(=O)(Nc1sc(nn1)CC)c1ccc(N)cc1	7181
FORMULA: C10H12N4O2S2
MASS: 284.3579
EXACT MASS: 284.0401676
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    2.0886     0.0000 
   O   3    1.0000     2.9868     0.0000 
   O   4    1.0000     1.3427     2.0000     0.0000 
   N   5    1.0000     1.7820     1.4142     1.4142     0.0000 
   N   6    2.6767     1.6181     3.1790     2.4947     1.7820     0.0000 
   N   7    3.3317     1.6181     3.9997     2.8641     2.5876     1.0000 
   N   8    4.0000     5.3952     4.1231     4.1231     5.0000     6.5666 
   C   9    1.0000     2.7474     1.4142     1.4142     2.0000     3.6268 
   C  10    1.7320     3.7046     1.5060     2.3942     2.6457     4.3965 
   C  11    1.7320     2.7494     2.3942     1.5060     2.6457     3.9959 
   C  12    1.7320     1.0001     2.3942     1.5060     1.0000     1.0000 
   C  13    3.0000     4.4633     3.1623     3.1623     4.0000     5.5796 
   C  14    2.6457     4.4621     2.5036     3.1196     3.6055     5.3215 
   C  15    2.6457     3.7075     3.1196     2.5036     3.6055     4.9956 
   C  16    3.8542     1.7820     4.7688     2.9948     3.5201     2.5875 
   C  17    3.0608     1.0000     3.9072     2.3390     2.5876     1.6180 
   C  18    4.7650     2.6767     5.6362     3.9551     4.3155     3.0608 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    6.9799     0.0000 
   C   9    4.1839     3.0000     0.0000 
   C  10    5.0579     2.6457     1.0000     0.0000 
   C  11    4.3396     2.6457     1.0000     1.7320     0.0000 
   C  12    1.6180     5.5678     2.6457     3.4641     3.0000     0.0000 
   C  13    6.0262     1.0000     2.0000     1.7320     1.7320     4.5826 
   C  14    5.9150     1.7320     1.7320     1.0000     2.0000     4.3589 
   C  15    5.3139     1.7320     1.7320     2.0000     1.0000     4.0000 
   C  16    1.7820     6.6866     4.3953     5.3865     4.1337     2.5876 
   C  17    1.0000     6.3293     3.7472     4.7031     3.6928     1.6181 
   C  18    2.0886     7.6833     5.3653     6.3490     5.1328     3.3318 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    5.8521     6.0397     4.9549     0.0000 
   C  17    5.4210     5.4582     4.6162     1.0000     0.0000 
   C  18    6.8520     7.0279     5.9521     1.0000     1.7320     0.0000 




ATOMIC CHARGES
   S   1    0.0947207372
   S   2   -0.0317565191
   O   3   -0.1482424570
   O   4   -0.1482424570
   N   5   -0.0684564996
   N   6   -0.1225545009
   N   7   -0.1439298204
   N   8   -0.1280562575
   C   9    0.1271983509
   C  10    0.0216330049
   C  11    0.0216330049
   C  12    0.2237294101
   C  13    0.0891731931
   C  14    0.0194356531
   C  15    0.0194356531
   C  16    0.0545407262
   C  17    0.1124105636
   C  18    0.0073282144


BOND ANGLES
   3    1    4   O2  So2   O2    179.974
   3    1    5   O2  So2  Npl     90.000
   3    1    9   O2  So2  Car     90.000
   4    1    5   O2  So2  Npl     90.000
   4    1    9   O2  So2  Car     90.000
   5    1    9  Npl  So2  Car    179.974
  12    2   17  Car   S2  Car    107.995
   1    5   12  So2  Npl  Car    120.001
   7    6   12  Nar  Nar  Car    108.004
   6    7   17  Nar  Nar  Car    108.001
   1    9   10  So2  Car  Car    120.001
   1    9   11  So2  Car  Car    120.001
  10    9   11  Car  Car  Car    119.999
   9   10   14  Car  Car  Car    120.001
   9   11   15  Car  Car  Car    120.001
   2   12    5   S2  Car  Npl    125.997
   2   12    6   S2  Car  Nar    107.998
   5   12    6  Npl  Car  Nar    126.005
   8   13   14  Npl  Car  Car    120.001
   8   13   15  Npl  Car  Car    120.001
  14   13   15  Car  Car  Car    119.999
  10   14   13  Car  Car  Car    120.001
  11   15   13  Car  Car  Car    120.001
  17   16   18  Car   C3   C3    120.003
   2   17    7   S2  Car  Nar    108.003
   2   17   16   S2  Car   C3    125.998
   7   17   16  Nar  Car   C3    125.999


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