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461

Summary
Name:(E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE
Formula:C20 H23 Cl F N3 O3 S2
Formal charge:0
Formula weight:471.996 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-{4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxopyrrolidin-3-yl]ethenesulfonamide
OpenEye OEToolkits1.6.1(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[(1R)-1-dimethylaminoethyl]-2-fluoro-phenyl]-2-oxo-pyrrolidin-3-yl]ethenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(c1ccc(cc1F)C(N(C)C)C)CC2)cc3
SMILES_CANONICALCACTVS3.352C[C@@H](N(C)C)c1ccc(N2CC[C@H](N[S](=O)(=O)/C=C/c3sc(Cl)cc3)C2=O)c(F)c1
SMILESCACTVS3.352C[CH](N(C)C)c1ccc(N2CC[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)C2=O)c(F)c1
SMILES_CANONICALOpenEye OEToolkits1.6.1C[C@H](c1ccc(c(c1)F)N2CC[C@@H](C2=O)NS(=O)(=O)\C=C\c3ccc(s3)Cl)N(C)C
SMILESOpenEye OEToolkits1.6.1CC(c1ccc(c(c1)F)N2CCC(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl)N(C)C
InChIInChI1.03InChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13-,17+/m1/s1
InChIKeyInChI1.03AFDHTIFDRFSZDA-IUJLQVPDSA-N

218853

PDB entries from 2024-04-24

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