4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide

C20H17BrN4O6S — CID 135615333

About 4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide

4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 135615333) has the molecular formula C20H17BrN4O6S and a molecular weight of 521.35 g/mol. Its IUPAC name is 4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
• PubChem CID: 135615333
• Molecular Formula: C20H17BrN4O6S
• Molecular Weight: 521.35 g/mol
• Exact Mass: 520.01
• IUPAC Name: 4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
• SMILES: COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc(Br)c1O
• InChI: InChI=1S/C20H17BrN4O6S/c1-31-19-10-13(9-16(21)20(19)26)12-22-23-17-8-7-15(11-18(17)25(27)28)32(29,30)24-14-5-3-2-4-6-14/h2-12,23-24,26H,1H3/b22-12+
• InChIKey: TYYWDLYJFQMMIO-WSDLNYQXSA-N
• XLogP: 4.32
• TPSA: 143.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.35
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide?

The IUPAC name of 4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide (CID 135615333) is 4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide.

What is the SMILES notation for 4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide?

The canonical SMILES for 4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide is COc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc(Br)c1O.

What is the InChIKey of 4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide?

The InChIKey is TYYWDLYJFQMMIO-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H17BrN4O6S/c1-31-19-10-13(9-16(21)20(19)26)12-22-23-17-8-7-15(11-18(17)25(27)28)32(29,30)24-14-5-3-2-4-6-14/h2-12,23-24,26H,1H3/b22-12+.

What are the key properties of 4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide?

4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 521.35 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 135615333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).