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

C21H19BrN6O6S2 — CID 2870448

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

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide (PubChem CID 2870448) has the molecular formula C21H19BrN6O6S2 and a molecular weight of 595.46 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide.

Molecular Properties

• Compound Name: N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide
• PubChem CID: 2870448
• Molecular Formula: C21H19BrN6O6S2
• Molecular Weight: 595.46 g/mol
• Exact Mass: 594.00
• IUPAC Name: N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide
• SMILES: Br.COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)nc(OC)n1
• InChI: InChI=1S/C21H18N6O6S2.BrH/c1-32-19-11-18(24-20(25-19)33-2)26-35(30,31)16-8-6-14(7-9-16)22-21-23-17(12-34-21)13-4-3-5-15(10-13)27(28)29;/h3-12H,1-2H3,(H,22,23)(H,24,25,26);1H
• InChIKey: UODXUDLOVSMZEQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 158.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.46
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide?

The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide (CID 2870448) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide.

What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide?

The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide is Br.COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)nc(OC)n1.

What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide?

The InChIKey is UODXUDLOVSMZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O6S2.BrH/c1-32-19-11-18(24-20(25-19)33-2)26-35(30,31)16-8-6-14(7-9-16)22-21-23-17(12-34-21)13-4-3-5-15(10-13)27(28)29;/h3-12H,1-2H3,(H,22,23)(H,24,25,26);1H.

What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide?

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide has a molecular weight of 595.46 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide is sourced from PubChem (CID 2870448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).