4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

C21H17F2N5O4S2 — CID 3124985

IUPAC4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4F)cs3)cc2)nc(OC)n1
InChIInChI=1S/C21H17F2N5O4S2/c1-31-19-10-18(26-20(27-19)32-2)28-34(29,30)14-6-4-13(5-7-14)24-21-25-17(11-33-21)15-8-3-12(22)9-16(15)23/h3-11H,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyAMRHLUOMVZUZRB-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.44
Rot. Bonds8

About 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (PubChem CID 3124985) has the molecular formula C21H17F2N5O4S2 and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
PubChem CID3124985
Molecular FormulaC21H17F2N5O4S2
Molecular Weight505.53 g/mol
Exact Mass505.07
IUPAC Name4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4F)cs3)cc2)nc(OC)n1
InChIInChI=1S/C21H17F2N5O4S2/c1-31-19-10-18(26-20(27-19)32-2)28-34(29,30)14-6-4-13(5-7-14)24-21-25-17(11-33-21)15-8-3-12(22)9-16(15)23/h3-11H,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyAMRHLUOMVZUZRB-UHFFFAOYSA-N
XLogP4.44
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,6-Dimethoxy-pyrimidin-4-yl)-4-[4-(3-nitro-phenyl)-thiazol-2-ylamino]-benzenesulfonamide
CID 2870448
N-(2,6-Dimethoxy-pyrimidin-4-yl)-4-(4-phenyl-thiazol-2-ylamino)-benzenesulfonamide
CID 12004697
CID 16192648
CID 16192648
4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145966577
4-[[4-(2-fluoro-6-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145973930
N-(2,6-Dimethoxy-pyrimidin-4-yl)-4-[4-(4-methoxy-phenyl)-thiazol-2-ylamino]-benzenesulfonamide
CID 12004705
N-(4,6-dimethyl-2-pyrimidinyl)-4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
CID 2214884
1-[4-[(2,6-Dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiourea
CID 134131597
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 1632829
(E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1983545
N-(2,6-dimethoxypyrimidin-4-yl)-4-{[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
CID 3939930
N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 991132

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (CID 3124985) is 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4F)cs3)cc2)nc(OC)n1.
What is the InChIKey of 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The InChIKey is AMRHLUOMVZUZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O4S2/c1-31-19-10-18(26-20(27-19)32-2)28-34(29,30)14-6-4-13(5-7-14)24-21-25-17(11-33-21)15-8-3-12(22)9-16(15)23/h3-11H,1-2H3,(H,24,25)(H,26,27,28).
What are the key properties of 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide has a molecular weight of 505.53 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 3124985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).