
 CHEMBL596151

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.2526   -1.3528    1.9889 C   0  0  0  0  0
    1.7910   -0.3571    0.9225 C   0  0  0  0  0
    0.2673   -0.2006    1.0016 C   0  0  0  0  0
    2.5095    1.0206    0.9406 C   0  0  0  0  0
    2.2693    1.8850    2.1740 C   0  0  0  0  0
    2.9402    1.7075    3.3935 C   0  0  0  0  0
    2.6368    2.5010    4.5057 C   0  0  0  0  0
    1.6397    3.4668    4.4216 C   0  0  0  0  0
    0.9472    3.6525    3.2307 C   0  0  0  0  0
    1.2630    2.8709    2.1155 C   0  0  0  0  0
    1.2495    4.4208    5.7981 Cl  0  0  0  0  0
    4.2753    0.8689    0.5225 S   0  0  0  0  0
    4.9883    0.2100    1.5968 O   0  0  0  0  0
    4.3514    0.3514   -0.8295 O   0  0  0  0  0
    4.7608    2.4873    0.3931 N   0  0  0  0  0
    6.0991    2.6683    0.8237 C   0  0  0  0  0
    7.0237    2.8469   -0.0861 N   0  0  0  0  0
    8.2453    2.9940    0.5441 C   0  0  0  0  0
    8.2053    3.0260    1.9226 C   0  0  0  0  0
    6.5835    2.8404    2.4527 S   0  0  0  0  0
    3.3032   -1.6230    1.8593 H   0  0  0  0  0
    1.6800   -2.2841    1.9132 H   0  0  0  0  0
    2.1125   -0.9667    3.0018 H   0  0  0  0  0
    2.0052   -0.8204   -0.0503 H   0  0  0  0  0
   -0.0529    0.1551    1.9864 H   0  0  0  0  0
   -0.2267   -1.1619    0.8226 H   0  0  0  0  0
   -0.0960    0.5019    0.2445 H   0  0  0  0  0
    2.1252    1.5807    0.0739 H   0  0  0  0  0
    3.7080    0.9455    3.5146 H   0  0  0  0  0
    3.1780    2.3487    5.4362 H   0  0  0  0  0
    0.1551    4.3938    3.1645 H   0  0  0  0  0
    0.6945    3.0277    1.1995 H   0  0  0  0  0
    4.7678    2.6984   -0.6073 H   0  0  0  0  0
    9.1437    3.0837   -0.0547 H   0  0  0  0  0
    9.0203    3.1485    2.6208 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 12 15  1  0  0  0
 12 14  2  0  0  0
 12 13  2  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL596151

>  <PubChem CID>
46226104

>  <Formula>
C13H15ClN2O2S2

>  <Molecular Weight>
330.845000

>  <IUPAC Name>
1-(4-chlorophenyl)-2-methyl-N-(1,3-thiazol-2-yl)propane-1-sulfonamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)S(=O)(=O)NC2=NC=CS2

>  <Isomeric SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)S(=O)(=O)NC2=NC=CS2

>  <InChI Std. ID>
InChI=1S/C13H15ClN2O2S2/c1-9(2)12(10-3-5-11(14)6-4-10)20(17,18)16-13-15-7-8-19-13/h3-9,12H,1-2H3,(H,15,16)

>  <InChI Key>
JFTNWLAPKFTWOJ-UHFFFAOYSA-N

