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

C21H18ClN5O4S2 — CID 3128438

IUPAC4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)nc(OC)n1
InChIInChI=1S/C21H18ClN5O4S2/c1-30-19-11-18(25-20(26-19)31-2)27-33(28,29)16-9-7-15(8-10-16)23-21-24-17(12-32-21)13-3-5-14(22)6-4-13/h3-12H,1-2H3,(H,23,24)(H,25,26,27)
InChIKeyXILMABRDYBFVGH-UHFFFAOYSA-N
MW503.99 g/mol
LogP4.82
Rot. Bonds8

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

4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (PubChem CID 3128438) has the molecular formula C21H18ClN5O4S2 and a molecular weight of 503.99 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
PubChem CID3128438
Molecular FormulaC21H18ClN5O4S2
Molecular Weight503.99 g/mol
Exact Mass503.05
IUPAC Name4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)nc(OC)n1
InChIInChI=1S/C21H18ClN5O4S2/c1-30-19-11-18(25-20(26-19)31-2)27-33(28,29)16-9-7-15(8-10-16)23-21-24-17(12-32-21)13-3-5-14(22)6-4-13/h3-12H,1-2H3,(H,23,24)(H,25,26,27)
InChIKeyXILMABRDYBFVGH-UHFFFAOYSA-N
XLogP4.82
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 54.82
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
N-(2,6-Dimethoxy-pyrimidin-4-yl)-4-[4-(4-methoxy-phenyl)-thiazol-2-ylamino]-benzenesulfonamide
CID 12004705
4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazol-2-amine
CID 46942615
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
N-(2,6-dimethoxypyrimidin-4-yl)-4-{[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
CID 3939930
N-(2,6-dimethoxypyrimidin-4-yl)-4-{[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
CID 2201735
4-{[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino}-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 3124985
N-(2,6-dimethoxy-4-pyrimidinyl)-4-[(4-phenyl-2-thiazolyl)amino]benzenesulfonamide
CID 3128437
N-(2,6-dimethoxy-4-pyrimidinyl)-4-[[4-(4-methoxyphenyl)-2-thiazolyl]amino]benzenesulfonamide;hydrobromide
CID 3128439
N-[5-[2-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 1632914

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (CID 3128438) is 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)nc(OC)n1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The InChIKey is XILMABRDYBFVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4S2/c1-30-19-11-18(25-20(26-19)31-2)27-33(28,29)16-9-7-15(8-10-16)23-21-24-17(12-32-21)13-3-5-14(22)6-4-13/h3-12H,1-2H3,(H,23,24)(H,25,26,27).
What are the key properties of 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide has a molecular weight of 503.99 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 3128438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).