5YX

N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide

Created: 2021-07-27
Last modified:  2021-08-25

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count68
Aromatic Bond Count23
2D diagram of 5YX
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Chemical Component Summary

NameN-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-[2-~{tert}-butyl-5-[2-(2-methylsulfonylethyl)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
FormulaC26 H25 F3 N4 O4 S3
Molecular Weight610.691
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(s1)c1ccnc(CCS(C)(=O)=O)n1
SMILESCACTVS3.385CC(C)(C)c1sc(c2ccnc(CC[S](C)(=O)=O)n2)c(n1)c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F
SMILESOpenEye OEToolkits2.0.7CC(C)(C)c1nc(c(s1)c2ccnc(n2)CCS(=O)(=O)C)c3cccc(c3F)NS(=O)(=O)c4cc(ccc4F)F
Canonical SMILESCACTVS3.385 CC(C)(C)c1sc(c2ccnc(CC[S](C)(=O)=O)n2)c(n1)c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)c1nc(c(s1)c2ccnc(n2)CCS(=O)(=O)C)c3cccc(c3F)NS(=O)(=O)c4cc(ccc4F)F
InChIInChI1.03 InChI=1S/C26H25F3N4O4S3/c1-26(2,3)25-32-23(24(38-25)19-10-12-30-21(31-19)11-13-39(4,34)35)16-6-5-7-18(22(16)29)33-40(36,37)20-14-15(27)8-9-17(20)28/h5-10,12,14,33H,11,13H2,1-4H3
InChIKeyInChI1.03 JZYMCONNLXIIJS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 57989748