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

C22H20FN5O4S2 — CID 22331404

IUPACN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2)nc(OC)n1
InChIInChI=1S/C22H20FN5O4S2/c1-13-10-14(4-9-17(13)23)18-12-33-22(25-18)24-15-5-7-16(8-6-15)34(29,30)28-19-11-20(31-2)27-21(26-19)32-3/h4-12H,1-3H3,(H,24,25)(H,26,27,28)
InChIKeyVJKLOGKIZJAPEH-UHFFFAOYSA-N
MW501.57 g/mol
LogP4.61
Rot. Bonds8

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

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (PubChem CID 22331404) has the molecular formula C22H20FN5O4S2 and a molecular weight of 501.57 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
PubChem CID22331404
Molecular FormulaC22H20FN5O4S2
Molecular Weight501.57 g/mol
Exact Mass501.09
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2)nc(OC)n1
InChIInChI=1S/C22H20FN5O4S2/c1-13-10-14(4-9-17(13)23)18-12-33-22(25-18)24-15-5-7-16(8-6-15)34(29,30)28-19-11-20(31-2)27-21(26-19)32-3/h4-12H,1-3H3,(H,24,25)(H,26,27,28)
InChIKeyVJKLOGKIZJAPEH-UHFFFAOYSA-N
XLogP4.61
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (CID 22331404) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2)nc(OC)n1.
What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is VJKLOGKIZJAPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4S2/c1-13-10-14(4-9-17(13)23)18-12-33-22(25-18)24-15-5-7-16(8-6-15)34(29,30)28-19-11-20(31-2)27-21(26-19)32-3/h4-12H,1-3H3,(H,24,25)(H,26,27,28).
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 501.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 22331404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).