4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide

C27H21BrN4O4S — CID 4185910

About 4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide

4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide (PubChem CID 4185910) has the molecular formula C27H21BrN4O4S and a molecular weight of 577.46 g/mol. Its IUPAC name is 4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide
• PubChem CID: 4185910
• Molecular Formula: C27H21BrN4O4S
• Molecular Weight: 577.46 g/mol
• Exact Mass: 576.05
• IUPAC Name: 4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide
• SMILES: Cc1c(/C=N/c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c(O)n(Cc2ccccc2)c(=O)c1C#N
• InChI: InChI=1S/C27H21BrN4O4S/c1-18-24(15-29)26(33)32(17-19-5-3-2-4-6-19)27(34)25(18)16-30-21-11-13-23(14-12-21)37(35,36)31-22-9-7-20(28)8-10-22/h2-14,16,31,34H,17H2,1H3/b30-16+
• InChIKey: KNEOUWZUQNFVCP-OKCVXOCRSA-N
• XLogP: 5.10
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide?

The IUPAC name of 4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide (CID 4185910) is 4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide.

What is the SMILES notation for 4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide?

The canonical SMILES for 4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide is Cc1c(/C=N/c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c(O)n(Cc2ccccc2)c(=O)c1C#N.

What is the InChIKey of 4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide?

The InChIKey is KNEOUWZUQNFVCP-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H21BrN4O4S/c1-18-24(15-29)26(33)32(17-19-5-3-2-4-6-19)27(34)25(18)16-30-21-11-13-23(14-12-21)37(35,36)31-22-9-7-20(28)8-10-22/h2-14,16,31,34H,17H2,1H3/b30-16+.

What are the key properties of 4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide?

4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide has a molecular weight of 577.46 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide is sourced from PubChem (CID 4185910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).