
 SCHEMBL1279439

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    2.8154   -6.3677    5.4332 O   0  0  0  0  0
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    2.9921   -6.4737    6.3917 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279439

>  <PubChem CID>
57422373

>  <Formula>
C22H21NO4S

>  <Molecular Weight>
395.473000

>  <IUPAC Name>
4-[benzyl-[(2-methylphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC=C1CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC=C1CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H21NO4S/c1-17-7-5-6-10-20(17)16-23(15-18-8-3-2-4-9-18)28(26,27)21-13-11-19(12-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)

>  <InChI Key>
KLOPYFIVFGFGIW-UHFFFAOYSA-N

