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

C22H22BrN5O5S2 — CID 12004705

IUPACN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide
SMILESBr.COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1
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
InChIKeyUMUJBHGKPWHKPK-UHFFFAOYSA-N
MW580.49 g/mol
LogP4.75
Rot. Bonds9

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

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide (PubChem CID 12004705) has the molecular formula C22H22BrN5O5S2 and a molecular weight of 580.49 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide
PubChem CID12004705
Molecular FormulaC22H22BrN5O5S2
Molecular Weight580.49 g/mol
Exact Mass579.02
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide
SMILESBr.COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1
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
InChIKeyUMUJBHGKPWHKPK-UHFFFAOYSA-N
XLogP4.75
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-(4-Methoxy-phenyl)-thiazol-2-yl]-(6-methyl-pyridin-2-yl)-amine
CID 973153
4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 1092438
N-(2,6-Dimethoxy-pyrimidin-4-yl)-4-[4-(3-nitro-phenyl)-thiazol-2-ylamino]-benzenesulfonamide
CID 2870448
4-{[4-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide hydrobromide
CID 2877730
N-(2,6-Dimethoxy-pyrimidin-4-yl)-4-(4-phenyl-thiazol-2-ylamino)-benzenesulfonamide
CID 12004697
4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145966577
4-[[4-(2-fluoro-6-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145973930
4-[[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145973951
4-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145976565
4-[[4-(4-Methoxyphenyl)-2-thiazolyl]amino]benzenesulfonamide
CID 2226108
4-{[4-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
CID 2230896
2-[[2-(4-Methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 16321724

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;hydrobromide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide (CID 12004705) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide is Br.COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1.
What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide?
The InChIKey is UMUJBHGKPWHKPK-UHFFFAOYSA-N. 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.
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide?
N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide has a molecular weight of 580.49 g/mol, XLogP of 4.75, 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;hydrobromide is sourced from PubChem (CID 12004705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).