
 CHEMBL595990

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.6124   -3.3918   -0.3912 C   0  0  0  0  0
    1.9641   -2.7900   -0.6432 C   0  0  0  0  0
    2.3476   -1.6239    0.0349 C   0  0  0  0  0
    3.5913   -1.0369   -0.2091 C   0  0  0  0  0
    4.4675   -1.6349   -1.1175 C   0  0  0  0  0
    4.1011   -2.8024   -1.7928 C   0  0  0  0  0
    2.8526   -3.3787   -1.5521 C   0  0  0  0  0
    6.0192   -0.8532   -1.5137 S   0  0  0  0  0
    6.3137   -1.1868   -2.8942 O   0  0  0  0  0
    5.9341    0.5345   -1.0989 O   0  0  0  0  0
    7.1076   -1.6479   -0.4681 N   0  0  0  0  0
    6.9848   -1.3324    0.9682 C   0  0  0  0  0
    8.4500   -1.7501   -0.9869 C   0  0  0  0  0
    9.3673   -0.7064   -0.8205 C   0  0  0  0  0
   10.6382   -0.7926   -1.3924 C   0  0  0  0  0
   10.9883   -1.9044   -2.1566 C   0  0  0  0  0
   10.0657   -2.9314   -2.3602 C   0  0  0  0  0
    8.7906   -2.8594   -1.7855 C   0  0  0  0  0
    7.8546   -3.9532   -1.9230 N   0  0  0  0  0
    7.5788   -4.4178   -3.2931 C   0  0  0  0  0
    7.8956   -5.1400   -0.6929 S   0  0  0  0  0
    7.9758   -4.5114    0.6084 O   0  0  0  0  0
    6.8598   -6.1170   -0.9750 O   0  0  0  0  0
    9.4613   -5.9461   -0.9779 C   0  0  0  0  0
    9.5420   -7.0040   -1.8863 C   0  0  0  0  0
   10.7872   -7.5601   -2.1808 C   0  0  0  0  0
   11.9463   -7.0723   -1.5620 C   0  0  0  0  0
   11.8397   -6.0588   -0.5995 C   0  0  0  0  0
   10.5981   -5.5000   -0.2983 C   0  0  0  0  0
   13.2946   -7.6352   -1.9050 C   0  0  0  0  0
    0.5456   -3.7539    0.6393 H   0  0  0  0  0
    0.4167   -4.2350   -1.0620 H   0  0  0  0  0
   -0.1699   -2.6450   -0.5629 H   0  0  0  0  0
    1.6691   -1.1593    0.7475 H   0  0  0  0  0
    3.8633   -0.1186    0.3052 H   0  0  0  0  0
    4.7745   -3.2603   -2.5127 H   0  0  0  0  0
    2.5751   -4.2847   -2.0872 H   0  0  0  0  0
    5.9959   -1.6073    1.3415 H   0  0  0  0  0
    7.1593   -0.2690    1.1605 H   0  0  0  0  0
    7.7147   -1.9046    1.5509 H   0  0  0  0  0
    9.0987    0.1829   -0.2575 H   0  0  0  0  0
   11.3524    0.0156   -1.2512 H   0  0  0  0  0
   11.9790   -1.9703   -2.6000 H   0  0  0  0  0
   10.3600   -3.7888   -2.9587 H   0  0  0  0  0
    7.4766   -3.5650   -3.9726 H   0  0  0  0  0
    6.6297   -4.9610   -3.3255 H   0  0  0  0  0
    8.3758   -5.0612   -3.6731 H   0  0  0  0  0
    8.6507   -7.3824   -2.3816 H   0  0  0  0  0
   10.8493   -8.3689   -2.9061 H   0  0  0  0  0
   12.7278   -5.6884   -0.0912 H   0  0  0  0  0
   10.5302   -4.6982    0.4342 H   0  0  0  0  0
   13.9915   -6.8239   -2.1418 H   0  0  0  0  0
   13.2433   -8.2886   -2.7818 H   0  0  0  0  0
   13.6876   -8.2145   -1.0644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL595990

>  <PubChem CID>
265219

>  <Formula>
C22H24N2O4S2

>  <Molecular Weight>
444.564000

>  <IUPAC Name>
N,4-dimethyl-N-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC=CC=C2N(C)S(=O)(=O)C3=CC=C(C=C3)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC=CC=C2N(C)S(=O)(=O)C3=CC=C(C=C3)C

>  <InChI Std. ID>
InChI=1S/C22H24N2O4S2/c1-17-9-13-19(14-10-17)29(25,26)23(3)21-7-5-6-8-22(21)24(4)30(27,28)20-15-11-18(2)12-16-20/h5-16H,1-4H3

>  <InChI Key>
WOBGBOUAUABUFZ-UHFFFAOYSA-N

