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

C23H17ClF4N4O2S2 — CID 86636591

IUPACN-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCC(C)(C)c1nc(-c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C23H17ClF4N4O2S2/c1-23(2,3)21-31-19(20(35-21)15-8-9-29-22(24)30-15)17-13(27)6-7-14(18(17)28)32-36(33,34)16-10-11(25)4-5-12(16)26/h4-10,32H,1-3H3
InChIKeyKBFKRAOGMPBWNR-UHFFFAOYSA-N
MW556.99 g/mol
LogP6.58
Rot. Bonds5

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

N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 86636591) has the molecular formula C23H17ClF4N4O2S2 and a molecular weight of 556.99 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID86636591
Molecular FormulaC23H17ClF4N4O2S2
Molecular Weight556.99 g/mol
Exact Mass556.04
IUPAC NameN-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCC(C)(C)c1nc(-c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C23H17ClF4N4O2S2/c1-23(2,3)21-31-19(20(35-21)15-8-9-29-22(24)30-15)17-13(27)6-7-14(18(17)28)32-36(33,34)16-10-11(25)4-5-12(16)26/h4-10,32H,1-3H3
InChIKeyKBFKRAOGMPBWNR-UHFFFAOYSA-N
XLogP6.58
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.99
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 86636578
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 88894588
N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 149289199
[1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66915103
tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid
CID 67311304
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline
CID 176827224
N-[3-(2-amino-1,3-thiazol-4-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 88922436
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline
CID 126676365
2,5-difluoro-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 9235627
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
N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide
CID 176827199
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide
CID 88894585

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 86636591) is N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is CC(C)(C)c1nc(-c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(Cl)n2)s1.
What is the InChIKey of N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is KBFKRAOGMPBWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N4O2S2/c1-23(2,3)21-31-19(20(35-21)15-8-9-29-22(24)30-15)17-13(27)6-7-14(18(17)28)32-36(33,34)16-10-11(25)4-5-12(16)26/h4-10,32H,1-3H3.
What are the key properties of N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 556.99 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 86636591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).