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

C21H19N5O4S2 — CID 3128437

IUPACN-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)nc(OC)n1
InChIInChI=1S/C21H19N5O4S2/c1-29-19-12-18(24-20(25-19)30-2)26-32(27,28)16-10-8-15(9-11-16)22-21-23-17(13-31-21)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyJHJYBVWCLIATGY-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.16
Rot. Bonds8

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

N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide (PubChem CID 3128437) has the molecular formula C21H19N5O4S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
PubChem CID3128437
Molecular FormulaC21H19N5O4S2
Molecular Weight469.55 g/mol
Exact Mass469.09
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)nc(OC)n1
InChIInChI=1S/C21H19N5O4S2/c1-29-19-12-18(24-20(25-19)30-2)26-32(27,28)16-10-8-15(9-11-16)22-21-23-17(13-31-21)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyJHJYBVWCLIATGY-UHFFFAOYSA-N
XLogP4.16
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(anilinocarbonothioyl)amino]-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide
CID 1631992
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-(2-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145976565
N-{4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}-4-methylbenzenesulfonamide
CID 4254025
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
N-(4,6-dimethylpyrimidin-2-yl)-4-({4-[4-(propan-2-yl)phenyl]-1,3-thiazol-2-yl}amino)benzenesulfonamide
CID 4310580
1-[4-[(2,6-Dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)thiourea
CID 134130137
1-[4-[(2,6-Dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
CID 134130149
1-[4-[(2,6-Dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-methylquinolin-4-yl)thiourea
CID 134130875

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide (CID 3128437) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)nc(OC)n1.
What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide?
The InChIKey is JHJYBVWCLIATGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S2/c1-29-19-12-18(24-20(25-19)30-2)26-32(27,28)16-10-8-15(9-11-16)22-21-23-17(13-31-21)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide?
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide has a molecular weight of 469.55 g/mol, XLogP of 4.16, 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-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 3128437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).