N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide

C26H16ClF3N4O3S2 — CID 154954627

IUPACN-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4ccccc4)sc3-c3ccnc(Cl)n3)c2F)c(F)c1
InChIInChI=1S/C26H16ClF3N4O3S2/c1-37-15-12-17(28)24(18(29)13-15)39(35,36)34-19-9-5-8-16(21(19)30)22-23(20-10-11-31-26(27)32-20)38-25(33-22)14-6-3-2-4-7-14/h2-13,34H,1H3
InChIKeyHKFMKTVZEZQZRT-UHFFFAOYSA-N
MW589.02 g/mol
LogP6.81
Rot. Bonds7

About N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide

N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide (PubChem CID 154954627) has the molecular formula C26H16ClF3N4O3S2 and a molecular weight of 589.02 g/mol. Its IUPAC name is N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide
PubChem CID154954627
Molecular FormulaC26H16ClF3N4O3S2
Molecular Weight589.02 g/mol
Exact Mass588.03
IUPAC NameN-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4ccccc4)sc3-c3ccnc(Cl)n3)c2F)c(F)c1
InChIInChI=1S/C26H16ClF3N4O3S2/c1-37-15-12-17(28)24(18(29)13-15)39(35,36)34-19-9-5-8-16(21(19)30)22-23(20-10-11-31-26(27)32-20)38-25(33-22)14-6-3-2-4-7-14/h2-13,34H,1H3
InChIKeyHKFMKTVZEZQZRT-UHFFFAOYSA-N
XLogP6.81
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.02
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
CID 154954616
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
CID 154954605
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
tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 154954642
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;2,6-dichloro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
CID 163846244
N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 86636578
N-[3-[2-bromo-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570310
N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 88945501

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide (CID 154954627) is N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide is COc1cc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4ccccc4)sc3-c3ccnc(Cl)n3)c2F)c(F)c1.
What is the InChIKey of N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide?
The InChIKey is HKFMKTVZEZQZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF3N4O3S2/c1-37-15-12-17(28)24(18(29)13-15)39(35,36)34-19-9-5-8-16(21(19)30)22-23(20-10-11-31-26(27)32-20)38-25(33-22)14-6-3-2-4-7-14/h2-13,34H,1H3.
What are the key properties of N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide?
N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide has a molecular weight of 589.02 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 154954627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).