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A1D9F

Summary
Name:~{N}-[(1-fluoranylcyclohexyl)methyl]-~{N}-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonyl-benzamide
Formula:C23 H28 F N O3 S2
Formal charge:0
Formula weight:449.602 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[(1-fluoranylcyclohexyl)methyl]-~{N}-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonyl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C23H28FNO3S2/c1-25(16-23(24)13-7-4-8-14-23)22(26)19-12-11-17(15-21(19)30(3,27)28)18-9-5-6-10-20(18)29-2/h5-6,9-12,15H,4,7-8,13-14,16H2,1-3H3
InChIKeyInChI1.06PAFGSEZHUCSUMW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CSc1ccccc1c2ccc(C(=O)N(C)CC3(F)CCCCC3)c(c2)[S](C)(=O)=O
SMILESCACTVS3.385CSc1ccccc1c2ccc(C(=O)N(C)CC3(F)CCCCC3)c(c2)[S](C)(=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(CC1(CCCCC1)F)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccccc3SC
SMILESOpenEye OEToolkits2.0.7CN(CC1(CCCCC1)F)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccccc3SC

236620

PDB entries from 2025-05-28

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