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

C21H20BrN5O4S2 — CID 12004697

IUPACN-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide;hydrobromide
SMILESBr.COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)nc(OC)n1
InChIInChI=1S/C21H19N5O4S2.BrH/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);1H
InChIKeyGTYBDTCZVVAXJB-UHFFFAOYSA-N
MW550.46 g/mol
LogP4.74
Rot. Bonds8

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

N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide;hydrobromide (PubChem CID 12004697) has the molecular formula C21H20BrN5O4S2 and a molecular weight of 550.46 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide;hydrobromide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide;hydrobromide
PubChem CID12004697
Molecular FormulaC21H20BrN5O4S2
Molecular Weight550.46 g/mol
Exact Mass549.01
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide;hydrobromide
SMILESBr.COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)nc(OC)n1
InChIInChI=1S/C21H19N5O4S2.BrH/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);1H
InChIKeyGTYBDTCZVVAXJB-UHFFFAOYSA-N
XLogP4.74
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 54.74
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
CID 16192648
CID 16192648
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-(2-methylquinolin-4-yl)thiourea
CID 134130875
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-(4-{[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)-2-thiophenesulfonamide
CID 1587529
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 N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide;hydrobromide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide;hydrobromide (CID 12004697) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide;hydrobromide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide;hydrobromide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide;hydrobromide is Br.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;hydrobromide?
The InChIKey is GTYBDTCZVVAXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S2.BrH/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);1H.
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide;hydrobromide?
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzenesulfonamide;hydrobromide has a molecular weight of 550.46 g/mol, XLogP of 4.74, 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;hydrobromide is sourced from PubChem (CID 12004697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).