N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C23H18ClF3N4O2S2 — CID 86636578

IUPACN-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCC(C)(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C23H18ClF3N4O2S2/c1-23(2,3)21-30-18(19(34-21)16-9-10-28-22(24)29-16)12-7-8-13(25)17(11-12)31-35(32,33)20-14(26)5-4-6-15(20)27/h4-11,31H,1-3H3
InChIKeyIMNWZMPXIXPLPZ-UHFFFAOYSA-N
MW539.00 g/mol
LogP6.44
Rot. Bonds5

About N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 86636578) has the molecular formula C23H18ClF3N4O2S2 and a molecular weight of 539.00 g/mol. Its IUPAC name is N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID86636578
Molecular FormulaC23H18ClF3N4O2S2
Molecular Weight539.00 g/mol
Exact Mass538.05
IUPAC NameN-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCC(C)(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C23H18ClF3N4O2S2/c1-23(2,3)21-30-18(19(34-21)16-9-10-28-22(24)29-16)12-7-8-13(25)17(11-12)31-35(32,33)20-14(26)5-4-6-15(20)27/h4-11,31H,1-3H3
InChIKeyIMNWZMPXIXPLPZ-UHFFFAOYSA-N
XLogP6.44
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.00
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 88872573
N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 86636591
2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
CID 58236859
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline
CID 126676365
N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 88945337
2,6-difluoro-N-[2-fluoro-5-[2-propan-2-yl-5-[2-(pyrimidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58575806
N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide
CID 154954627
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide
CID 88894585
N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride
CID 163422198
N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 86293593
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 88894588
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline
CID 176827224

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 86636578) is N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CC(C)(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Cl)n2)s1.
What is the InChIKey of N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is IMNWZMPXIXPLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O2S2/c1-23(2,3)21-30-18(19(34-21)16-9-10-28-22(24)29-16)12-7-8-13(25)17(11-12)31-35(32,33)20-14(26)5-4-6-15(20)27/h4-11,31H,1-3H3.
What are the key properties of N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 539.00 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 86636578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).