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

C22H21N5O4S2 — CID 2176254

IUPACN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)cc4)cs3)cc2)nc(OC)n1
InChIInChI=1S/C22H21N5O4S2/c1-14-4-6-15(7-5-14)18-13-32-22(24-18)23-16-8-10-17(11-9-16)33(28,29)27-19-12-20(30-2)26-21(25-19)31-3/h4-13H,1-3H3,(H,23,24)(H,25,26,27)
InChIKeyAZSOXNIEJLRVNZ-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.47
Rot. Bonds8

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

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (PubChem CID 2176254) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
PubChem CID2176254
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)cc4)cs3)cc2)nc(OC)n1
InChIInChI=1S/C22H21N5O4S2/c1-14-4-6-15(7-5-14)18-13-32-22(24-18)23-16-8-10-17(11-9-16)33(28,29)27-19-12-20(30-2)26-21(25-19)31-3/h4-13H,1-3H3,(H,23,24)(H,25,26,27)
InChIKeyAZSOXNIEJLRVNZ-UHFFFAOYSA-N
XLogP4.47
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.47
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-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (CID 2176254) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)cc4)cs3)cc2)nc(OC)n1.
What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is AZSOXNIEJLRVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c1-14-4-6-15(7-5-14)18-13-32-22(24-18)23-16-8-10-17(11-9-16)33(28,29)27-19-12-20(30-2)26-21(25-19)31-3/h4-13H,1-3H3,(H,23,24)(H,25,26,27).
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 483.58 g/mol, XLogP of 4.47, 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-methylphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 2176254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).