2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide

C31H27ClF7N5O4S3 — CID 169078548

IUPAC2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)C1CCC(Nc2nccc(-c3sc(C4(C(F)(F)F)CC4)nc3-c3cccc(NS(=O)(=O)c4c(Cl)cccc4C(F)(F)F)c3F)n2)CC1
InChIInChI=1S/C31H27ClF7N5O4S3/c1-50(45,46)17-10-8-16(9-11-17)41-28-40-15-12-22(42-28)25-24(43-27(49-25)29(13-14-29)31(37,38)39)18-4-2-7-21(23(18)33)44-51(47,48)26-19(30(34,35)36)5-3-6-20(26)32/h2-7,12,15-17,44H,8-11,13-14H2,1H3,(H,40,41,42)
InChIKeyGOWCUZSNAOWJNY-UHFFFAOYSA-N
MW798.23 g/mol
LogP8.24
Rot. Bonds9

About 2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 169078548) has the molecular formula C31H27ClF7N5O4S3 and a molecular weight of 798.23 g/mol. Its IUPAC name is 2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide
PubChem CID169078548
Molecular FormulaC31H27ClF7N5O4S3
Molecular Weight798.23 g/mol
Exact Mass797.08
IUPAC Name2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)C1CCC(Nc2nccc(-c3sc(C4(C(F)(F)F)CC4)nc3-c3cccc(NS(=O)(=O)c4c(Cl)cccc4C(F)(F)F)c3F)n2)CC1
InChIInChI=1S/C31H27ClF7N5O4S3/c1-50(45,46)17-10-8-16(9-11-17)41-28-40-15-12-22(42-28)25-24(43-27(49-25)29(13-14-29)31(37,38)39)18-4-2-7-21(23(18)33)44-51(47,48)26-19(30(34,35)36)5-3-6-20(26)32/h2-7,12,15-17,44H,8-11,13-14H2,1H3,(H,40,41,42)
InChIKeyGOWCUZSNAOWJNY-UHFFFAOYSA-N
XLogP8.24
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.23
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-[3-[5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2-fluoro-6-(trifluoromethyl)benzenesulfonamide
CID 170242441
N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide;2,6-dichloro-N-[3-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-methylbenzenesulfonamide;2,6-dichloro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
CID 163799492
N-[3-[2-(1-bicyclo[2.1.1]hexanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078443
carbanide;2-fluoro-N-[2-fluoro-3-[2-pent-4-enyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide;methanethiolate;oxotungsten
CID 176961507
N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide
CID 176961382
N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078566
N-[3-[2-(2,6-dimethylpiperazin-1-yl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 170243021
2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58345861
N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078437
N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 170242350
N-[3-[2-[3-(dimethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078555
N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide
CID 170243142

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide (CID 169078548) is 2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide is CS(=O)(=O)C1CCC(Nc2nccc(-c3sc(C4(C(F)(F)F)CC4)nc3-c3cccc(NS(=O)(=O)c4c(Cl)cccc4C(F)(F)F)c3F)n2)CC1.
What is the InChIKey of 2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GOWCUZSNAOWJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF7N5O4S3/c1-50(45,46)17-10-8-16(9-11-17)41-28-40-15-12-22(42-28)25-24(43-27(49-25)29(13-14-29)31(37,38)39)18-4-2-7-21(23(18)33)44-51(47,48)26-19(30(34,35)36)5-3-6-20(26)32/h2-7,12,15-17,44H,8-11,13-14H2,1H3,(H,40,41,42).
What are the key properties of 2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 798.23 g/mol, XLogP of 8.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-fluoro-3-[5-[2-[(4-methylsulfonylcyclohexyl)amino]pyrimidin-4-yl]-2-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-4-yl]phenyl]-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 169078548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).