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4ID

Summary
Name:2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
Formula:C21 H18 F3 N3 O4 S2
Formal charge:0
Formula weight:497.511 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
OpenEye OEToolkits1.7.62-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(C2=CN=C(SCC(=O)Nc1ccccc1C(F)(F)F)NC2=O)c3ccc(cc3C)C
InChIInChI1.03InChI=1S/C21H18F3N3O4S2/c1-12-7-8-16(13(2)9-12)33(30,31)17-10-25-20(27-19(17)29)32-11-18(28)26-15-6-4-3-5-14(15)21(22,23)24/h3-10H,11H2,1-2H3,(H,26,28)(H,25,27,29)
InChIKeyInChI1.03XHKKCXMZBGDTIT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1ccc(c(C)c1)[S](=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F
SMILESCACTVS3.370Cc1ccc(c(C)c1)[S](=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F
SMILESOpenEye OEToolkits1.7.6Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F

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PDB entries from 2024-05-29

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