2-Chloro-N-[3-(5-chloro-3-methylbenzo[b]thien-2-yl)-1-methyl-1H-pyrazol-5-yl]...
C19H15Cl2N3O2S2
577784-91-9 Copyright (C) 2025 ACS
 28 31  0  0  0  0  0  0  0  0999 V2000
   10.9462    2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0442    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.7462    3.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137    4.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0650    6.8846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0442    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0057    4.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    3.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0057    5.9258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3756    5.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    6.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9071    5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0967    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334    6.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282    7.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598    1.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    1.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <cas.rn>
577784-91-9

> <ca.index.name>
Benzenesulfonamide, 2-chloro-N-[3-(5-chloro-3-methylbenzo[b]thien-2-yl)-1-methyl-1H-pyrazol-5-yl]-

> <molecular.formula>
C19H15Cl2N3O2S2

> <smiles.canonical>
O=S(=O)(NC1=CC(=NN1C)C=2SC=3C=CC(Cl)=CC3C2C)C=4C=CC=CC4Cl

> <molecular.weight>
452.38

> <boiling.point.predicted>
632.330±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.527±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
6.240±0.10    Most Acidic Temp: 25 °C

$$$$
