
 SCHEMBL1279268

 55 57  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL1279268

>  <PubChem CID>
25205358

>  <Formula>
C22H27NO4S

>  <Molecular Weight>
401.521000

>  <IUPAC Name>
4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC2CCC(CC2)C(=O)O)CC3=CC=CC=C3

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC2CCC(CC2)C(=O)O)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H27NO4S/c1-17-7-13-21(14-8-17)28(26,27)23(15-18-5-3-2-4-6-18)16-19-9-11-20(12-10-19)22(24)25/h2-8,13-14,19-20H,9-12,15-16H2,1H3,(H,24,25)

>  <InChI Key>
AWXNGVLQQNVMNB-UHFFFAOYSA-N

