2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C27H25F3N4O2S2 — CID 58345861

IUPAC2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCc1nccc(-c2sc(C3(C)CCCCC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C27H25F3N4O2S2/c1-16-31-15-12-21(32-16)24-23(33-26(37-24)27(2)13-4-3-5-14-27)17-8-6-11-20(22(17)30)34-38(35,36)25-18(28)9-7-10-19(25)29/h6-12,15,34H,3-5,13-14H2,1-2H3
InChIKeyKIWBQRWNBKPCKN-UHFFFAOYSA-N
MW558.65 g/mol
LogP7.02
Rot. Bonds6

About 2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 58345861) has the molecular formula C27H25F3N4O2S2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID58345861
Molecular FormulaC27H25F3N4O2S2
Molecular Weight558.65 g/mol
Exact Mass558.14
IUPAC Name2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCc1nccc(-c2sc(C3(C)CCCCC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C27H25F3N4O2S2/c1-16-31-15-12-21(32-16)24-23(33-26(37-24)27(2)13-4-3-5-14-27)17-8-6-11-20(22(17)30)34-38(35,36)25-18(28)9-7-10-19(25)29/h6-12,15,34H,3-5,13-14H2,1-2H3
InChIKeyKIWBQRWNBKPCKN-UHFFFAOYSA-N
XLogP7.02
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate
CID 66915069
2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate
CID 66915125
N-[3-[5-(2-chloropyrimidin-4-yl)-2-(1,4-dimethylpiperidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 88945531
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
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 154958236
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 154957970
2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 154954785
N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078383
2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
CID 154954616
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-[(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-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
CID 154954605

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 58345861) is 2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is Cc1nccc(-c2sc(C3(C)CCCCC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of 2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is KIWBQRWNBKPCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2S2/c1-16-31-15-12-21(32-16)24-23(33-26(37-24)27(2)13-4-3-5-14-27)17-8-6-11-20(22(17)30)34-38(35,36)25-18(28)9-7-10-19(25)29/h6-12,15,34H,3-5,13-14H2,1-2H3.
What are the key properties of 2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 558.65 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-fluoro-3-[2-(1-methylcyclohexyl)-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58345861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).