
 Oprea1_056229

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M  END

>  <Chemical Name>
Oprea1_056229

>  <PubChem CID>
23852834

>  <Formula>
C22H26FNO4S

>  <Molecular Weight>
419.511000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C22H26FNO4S/c1-16-2-12-21(13-3-16)29(27,28)24(15-18-6-10-20(23)11-7-18)14-17-4-8-19(9-5-17)22(25)26/h2-3,6-7,10-13,17,19H,4-5,8-9,14-15H2,1H3,(H,25,26)

>  <InChI Key>
TZXPNVOOBQICEK-UHFFFAOYSA-N

