
 MLS000068597

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.2901    0.6748    0.0421 C   0  0  0  0  0
    1.7659    0.4133   -0.0263 C   0  0  0  0  0
    2.6618    1.4796   -0.1174 C   0  0  0  0  0
    4.0534    1.2744   -0.1819 C   0  0  0  0  0
    4.5537   -0.0509   -0.1407 C   0  0  0  0  0
    3.6524   -1.1441   -0.0451 C   0  0  0  0  0
    2.2689   -0.8864    0.0208 C   0  0  0  0  0
    4.0761   -2.5888    0.0215 C   0  0  0  0  0
    6.3204   -0.3788   -0.2502 S   0  0  0  0  0
    6.5308   -1.3241   -1.3225 O   0  0  0  0  0
    7.0874    0.8462   -0.1917 O   0  0  0  0  0
    6.6394   -1.2030    1.1797 N   0  0  0  0  0
    6.9895   -0.3989    2.3479 C   0  0  0  0  0
    7.1479   -1.2477    3.5845 C   0  0  0  0  0
    6.3135   -1.0691    4.6914 C   0  0  0  0  0
    6.5212   -1.8544    5.8148 C   0  0  0  0  0
    7.4847   -2.7949    5.9075 N   0  0  0  0  0
    8.2792   -2.9563    4.8293 C   0  0  0  0  0
    8.1555   -2.2162    3.6636 C   0  0  0  0  0
    4.9124    2.5057   -0.2952 C   0  0  0  0  0
   -0.2864   -0.2509   -0.0552 H   0  0  0  0  0
   -0.0155    1.3396   -0.7724 H   0  0  0  0  0
    0.0349    1.1382    1.0001 H   0  0  0  0  0
    2.2635    2.4936   -0.1475 H   0  0  0  0  0
    1.5703   -1.7190    0.1024 H   0  0  0  0  0
    3.2133   -3.2594   -0.0635 H   0  0  0  0  0
    4.5531   -2.8048    0.9808 H   0  0  0  0  0
    4.7394   -2.8560   -0.8024 H   0  0  0  0  0
    7.1628   -2.0590    1.0115 H   0  0  0  0  0
    6.2187    0.3623    2.5145 H   0  0  0  0  0
    7.9413    0.1177    2.1770 H   0  0  0  0  0
    5.5189   -0.3299    4.6905 H   0  0  0  0  0
    5.9012   -1.7408    6.6994 H   0  0  0  0  0
    9.0476   -3.7180    4.9302 H   0  0  0  0  0
    8.8402   -2.3905    2.8402 H   0  0  0  0  0
    5.5434    2.6157    0.5920 H   0  0  0  0  0
    4.3048    3.4158   -0.3593 H   0  0  0  0  0
    5.5157    2.4747   -1.2073 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 20  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 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
MLS000068597

>  <PubChem CID>
669092

>  <Formula>
C15H18N2O2S

>  <Molecular Weight>
290.381000

>  <IUPAC Name>
2,4,6-trimethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)C)S(=O)(=O)NCC2=CC=NC=C2)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)C)S(=O)(=O)NCC2=CC=NC=C2)C

>  <InChI Std. ID>
InChI=1S/C15H18N2O2S/c1-11-8-12(2)15(13(3)9-11)20(18,19)17-10-14-4-6-16-7-5-14/h4-9,17H,10H2,1-3H3

>  <InChI Key>
LGKQKELVYYSUHI-UHFFFAOYSA-N

