4ID

2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide

Created: 2013-01-09
Last modified:  2013-05-15

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count53
Aromatic Bond Count12
2D diagram of 4ID
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Chemical Component Summary

Name2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
Systematic Name (OpenEye OEToolkits)2-[[5-(2,4-dimethylphenyl)sulfonyl-6-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]ethanamide
FormulaC21 H18 F3 N3 O4 S2
Molecular Weight497.511
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(C2=CN=C(SCC(=O)Nc1ccccc1C(F)(F)F)NC2=O)c3ccc(cc3C)C
SMILESCACTVS3.370Cc1ccc(c(C)c1)[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
Canonical SMILESCACTVS3.370 Cc1ccc(c(C)c1)[S](=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1ccc(c(c1)C)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccccc3C(F)(F)F
InChIInChI1.03 InChI=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)
InChIKeyInChI1.03 XHKKCXMZBGDTIT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 50744391
ChEMBL CHEMBL2402206