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28Q

Summary
Name:N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide
Formula:C25 H30 N2 O4 S
Formal charge:0
Formula weight:454.582 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide
OpenEye OEToolkits1.7.6N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxidanylidene-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C3C(c1cc(c(OC)c(c1)CCc2ccc(NS(=O)(=O)C)cc2)C(C)(C)C)=CC=CN3
InChIInChI1.03InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-7,9-10,12-16,27H,8,11H2,1-5H3,(H,26,28)
InChIKeyInChI1.03VQCSFAUVYAVXEJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1c(CCc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=CNC3=O
SMILESCACTVS3.385COc1c(CCc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=CNC3=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)(C)c1cc(cc(c1OC)CCc2ccc(cc2)NS(=O)(=O)C)C3=CC=CNC3=O
SMILESOpenEye OEToolkits1.7.6CC(C)(C)c1cc(cc(c1OC)CCc2ccc(cc2)NS(=O)(=O)C)C3=CC=CNC3=O

224201

PDB entries from 2024-08-28

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