
 GSK137647A

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0699    1.7162   -0.3751 C   0  0  0  0  0
    1.4921    1.2453   -0.3034 C   0  0  0  0  0
    2.5436    2.1545   -0.4460 C   0  0  0  0  0
    3.8857    1.7442   -0.3510 C   0  0  0  0  0
    4.1671    0.3945   -0.0679 C   0  0  0  0  0
    3.1194   -0.5391    0.0455 C   0  0  0  0  0
    1.7897   -0.0969   -0.0614 C   0  0  0  0  0
    3.3418   -2.0180    0.2261 C   0  0  0  0  0
    5.5100   -0.0369    0.1404 N   0  0  0  0  0
    6.1017   -0.2027    1.7142 S   0  0  0  0  0
    5.1868   -0.9864    2.5157 O   0  0  0  0  0
    7.4903   -0.5929    1.5767 O   0  0  0  0  0
    6.0924    1.4582    2.3538 C   0  0  0  0  0
    7.2302    2.2582    2.1981 C   0  0  0  0  0
    7.2474    3.5507    2.7291 C   0  0  0  0  0
    6.1410    4.0322    3.4320 C   0  0  0  0  0
    5.0068    3.2275    3.5782 C   0  0  0  0  0
    4.9829    1.9313    3.0555 C   0  0  0  0  0
    6.0492    5.2793    3.9872 O   0  0  0  0  0
    7.2840    5.8526    4.4064 C   0  0  0  0  0
    4.9363    2.7985   -0.5669 C   0  0  0  0  0
   -0.6176    0.8816   -0.5485 H   0  0  0  0  0
   -0.0595    2.4229   -1.2014 H   0  0  0  0  0
   -0.2091    2.2061    0.5630 H   0  0  0  0  0
    2.3171    3.2029   -0.6373 H   0  0  0  0  0
    0.9797   -0.8183    0.0393 H   0  0  0  0  0
    2.8774   -2.3590    1.1569 H   0  0  0  0  0
    4.3982   -2.2966    0.2511 H   0  0  0  0  0
    2.8937   -2.5608   -0.6139 H   0  0  0  0  0
    6.2196    0.2580   -0.5285 H   0  0  0  0  0
    8.1032    1.8866    1.6663 H   0  0  0  0  0
    8.1307    4.1618    2.5728 H   0  0  0  0  0
    4.1435    3.6067    4.1184 H   0  0  0  0  0
    4.1023    1.3083    3.1953 H   0  0  0  0  0
    7.0539    6.7308    5.0174 H   0  0  0  0  0
    7.8729    6.1904    3.5480 H   0  0  0  0  0
    7.8575    5.1549    5.0267 H   0  0  0  0  0
    5.9525    2.3986   -0.5678 H   0  0  0  0  0
    4.8696    3.5623    0.2142 H   0  0  0  0  0
    4.7846    3.2777   -1.5403 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
GSK137647A

>  <PubChem CID>
743974

>  <Formula>
C16H19NO3S

>  <Molecular Weight>
305.392000

>  <IUPAC Name>
4-methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)C)NS(=O)(=O)C2=CC=C(C=C2)OC)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)C)NS(=O)(=O)C2=CC=C(C=C2)OC)C

>  <InChI Std. ID>
InChI=1S/C16H19NO3S/c1-11-9-12(2)16(13(3)10-11)17-21(18,19)15-7-5-14(20-4)6-8-15/h5-10,17H,1-4H3

>  <InChI Key>
FQUAFMNPXPXOJE-UHFFFAOYSA-N

