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Dichlothiazide 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
Dichlothiazide
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide ID: BBC/472
CAS:58-93-5
Supplier:Aronis

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SMILES:NS(=O)(=O)c1c(Cl)cc2NCNS(=O)(=O)c2c1	
FORMULA: C7H8ClN3O4S2
MASS: 297.7391
EXACT MASS: 296.9644754
INTERATOMIC DISTANCES

              N   1      S   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   S   2    0.8250     0.0000 
   O   3    1.1668     0.8250     0.0000 
   O   4    1.1668     0.8250     1.6501     0.0000 
   C   5    1.6501     0.8250     1.1668     1.1668     0.0000 
   C   6    2.1828     1.4290     1.9752     1.2424     0.8250     0.0000 
  Cl   7    2.1828     1.6500     2.4002     1.0224     1.4290     0.8250 
   C   8    2.9746     2.1827     2.5737     2.0654     1.4289     0.8249 
   C   9    3.3000     2.4750     2.6089     2.6089     1.6500     1.4289 
   N  10    4.1250     3.3000     3.4016     3.4016     2.4750     2.1827 
   C  11    4.5935     3.7807     3.7142     4.0191     2.9746     2.8579 
   N  12    4.3656     3.5961     3.3549     3.9963     2.8579     2.9746 
   S  13    3.5961     2.8579     2.5476     3.3475     2.1827     2.4750 
   O  14    4.1086     3.4466     2.9768     4.0322     2.8705     3.2625 
   O  15    3.0500     2.4119     1.9169     3.0531     1.9217     2.4692 
   C  16    2.9746     2.1827     2.0655     2.5737     1.4289     1.6500 
   C  17    2.1827     1.4289     1.2424     1.9752     0.8249     1.4289 

             Cl   7      C   8      C   9      N  10      C  11      N  12
              ------------------------------------------------------------------
  Cl   7    0.0000 
   C   8    1.4289     0.0000 
   C   9    2.1827     0.8250     0.0000 
   N  10    2.8579     1.4290     0.8250     0.0000 
   C  11    3.5961     2.1828     1.4290     0.8250     0.0000 
   N  12    3.7807     2.4751     1.6501     1.4290     0.8250     0.0000 
   S  13    3.3000     2.1828     1.4290     1.6500     1.4290     0.8250 
   O  14    4.0850     3.0077     2.2460     2.3428     1.8786     1.0606 
   O  15    3.2596     2.4526     1.8786     2.3428     2.2460     1.6250 
   C  16    2.4750     1.4290     0.8250     1.4290     1.6501     1.4290 
   C  17    2.1827     1.6500     1.4290     2.1828     2.4751     2.1828 

              S  13      O  14      O  15      C  16      C  17
              -------------------------------------------------------
   S  13    0.0000 
   O  14    0.8250     0.0000 
   O  15    0.8250     1.0606     0.0000 
   C  16    0.8250     1.6250     1.0606     0.0000 
   C  17    1.4290     2.0587     1.0987     0.8250     0.0000 



ATOMIC CHARGES
   N   1    0.0392372651
   S   2    0.0943517929
   O   3   -0.1502684344
   O   4   -0.1502684344
   C   5    0.1369443484
   C   6    0.0776823999
  Cl   7   -0.0808058493
   C   8    0.0302401924
   C   9    0.0865276541
   N  10   -0.2152872238
   C  11    0.2267504555
   N  12   -0.0537477829
   S  13    0.0797432371
   O  14   -0.1515016004
   O  15   -0.1515016004
   C  16    0.1397614809
   C  17    0.0421420994


BOND ANGLES
   1    2    3   N3  So2   O2     90.000
   1    2    4   N3  So2   O2     90.000
   1    2    5   N3  So2  Car    179.974
   3    2    4   O2  So2   O2    179.974
   3    2    5   O2  So2  Car     90.000
   4    2    5   O2  So2  Car     90.000
   2    5    6  So2  Car  Car    119.999
   2    5   17  So2  Car  Car    119.999
   6    5   17  Car  Car  Car    120.002
   5    6    7  Car  Car   Cl    119.999
   5    6    8  Car  Car  Car    120.002
   7    6    8   Cl  Car  Car    119.999
   6    8    9  Car  Car  Car    119.999
   8    9   10  Car  Car  Npl    120.002
   8    9   16  Car  Car  Car    119.999
  10    9   16  Npl  Car  Car    119.999
   9   10   11  Car  Npl   C3    120.002
  10   11   12  Npl   C3   N3    119.999
  11   12   13   C3   N3  So2    119.999
  12   13   14   N3  So2   O2     80.000
  12   13   15   N3  So2   O2    159.998
  12   13   16   N3  So2  Car    120.002
  14   13   15   O2  So2   O2     79.999
  14   13   16   O2  So2  Car    159.998
  15   13   16   O2  So2  Car     80.000
   9   16   13  Car  Car  So2    119.999
  13   16   17  So2  Car  Car    120.002
   9   16   17  Car  Car  Car    119.999
   5   17   16  Car  Car  Car    119.999


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