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A1CAA

Summary
Name:(3P)-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)-4-(methanesulfonyl)benzonitrile
Formula:C17 H10 F2 N2 O3 S
Formal charge:0
Formula weight:360.335 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3P)-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)-4-(methanesulfonyl)benzonitrile
OpenEye OEToolkits3.1.0.03-[5,7-bis(fluoranyl)-4-oxidanylidene-1~{H}-quinolin-2-yl]-4-methylsulfonyl-benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CS(=O)(=O)c1ccc(C#N)cc1C1=CC(=O)c2c(cc(F)cc2F)N1
InChIInChI1.06InChI=1S/C17H10F2N2O3S/c1-25(23,24)16-3-2-9(8-20)4-11(16)13-7-15(22)17-12(19)5-10(18)6-14(17)21-13/h2-7H,1H3,(H,21,22)
InChIKeyInChI1.06RBUBBZVQPHSZEZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385C[S](=O)(=O)c1ccc(cc1C2=CC(=O)c3c(F)cc(F)cc3N2)C#N
SMILESCACTVS3.385C[S](=O)(=O)c1ccc(cc1C2=CC(=O)c3c(F)cc(F)cc3N2)C#N
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CS(=O)(=O)c1ccc(cc1C2=CC(=O)c3c(cc(cc3F)F)N2)C#N
SMILESOpenEye OEToolkits3.1.0.0CS(=O)(=O)c1ccc(cc1C2=CC(=O)c3c(cc(cc3F)F)N2)C#N

248335

PDB entries from 2026-01-28

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