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

C22H21BrN5O5S2- — CID 53347266

IUPACN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide
SMILESCOc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1.[Br-]
InChIInChI=1S/C22H21N5O5S2.BrH/c1-30-16-8-4-14(5-9-16)18-13-33-22(24-18)23-15-6-10-17(11-7-15)34(28,29)27-19-12-20(31-2)26-21(25-19)32-3;/h4-13H,1-3H3,(H,23,24)(H,25,26,27);1H/p-1
InChIKeyUMUJBHGKPWHKPK-UHFFFAOYSA-M
MW579.48 g/mol
LogP1.17
Rot. Bonds9

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

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide (PubChem CID 53347266) has the molecular formula C22H21BrN5O5S2- and a molecular weight of 579.48 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide
PubChem CID53347266
Molecular FormulaC22H21BrN5O5S2-
Molecular Weight579.48 g/mol
Exact Mass578.02
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide
SMILESCOc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1.[Br-]
InChIInChI=1S/C22H21N5O5S2.BrH/c1-30-16-8-4-14(5-9-16)18-13-33-22(24-18)23-15-6-10-17(11-7-15)34(28,29)27-19-12-20(31-2)26-21(25-19)32-3;/h4-13H,1-3H3,(H,23,24)(H,25,26,27);1H/p-1
InChIKeyUMUJBHGKPWHKPK-UHFFFAOYSA-M
XLogP1.17
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.48
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide
CID 171669303
N-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
CID 17398323
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508767
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,4-dimethoxybenzenesulfonamide
CID 22203970
4-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 2214183
N-(2,6-dimethoxypyrimidin-4-yl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22203987
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 1040326
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide
CID 58398247
4-methyl-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzenesulfonamide
CID 110504080
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-methylphthalazin-1-yl)amino]benzenesulfonamide
CID 25041756
4-(4-fluorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 4093037

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide (CID 53347266) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide is COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1.[Br-].
What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide?
The InChIKey is UMUJBHGKPWHKPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N5O5S2.BrH/c1-30-16-8-4-14(5-9-16)18-13-33-22(24-18)23-15-6-10-17(11-7-15)34(28,29)27-19-12-20(31-2)26-21(25-19)32-3;/h4-13H,1-3H3,(H,23,24)(H,25,26,27);1H/p-1.
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide?
N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide has a molecular weight of 579.48 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide bromide is sourced from PubChem (CID 53347266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).