N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide

C32H28N4O6S — CID 137264833

About N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide

N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 137264833) has the molecular formula C32H28N4O6S and a molecular weight of 596.67 g/mol. Its IUPAC name is N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
• PubChem CID: 137264833
• Molecular Formula: C32H28N4O6S
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.17
• IUPAC Name: N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
• SMILES: COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C\c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)c1
• InChI: InChI=1S/C32H28N4O6S/c1-20-15-16-23(17-21(20)2)36-31(38)26-12-5-4-11-25(26)27(32(36)39)19-33-34-30(37)22-9-8-10-24(18-22)43(40,41)35-28-13-6-7-14-29(28)42-3/h4-19,35,39H,1-3H3,(H,34,37)/b33-19-
• InChIKey: KVNIBTKRGJXYQV-APTWKGOFSA-N
• XLogP: 4.89
• TPSA: 139.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide?

The IUPAC name of N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide (CID 137264833) is N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide.

What is the SMILES notation for N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide?

The canonical SMILES for N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide is COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C\c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)c1.

What is the InChIKey of N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide?

The InChIKey is KVNIBTKRGJXYQV-APTWKGOFSA-N. The full InChI is InChI=1S/C32H28N4O6S/c1-20-15-16-23(17-21(20)2)36-31(38)26-12-5-4-11-25(26)27(32(36)39)19-33-34-30(37)22-9-8-10-24(18-22)43(40,41)35-28-13-6-7-14-29(28)42-3/h4-19,35,39H,1-3H3,(H,34,37)/b33-19-.

What are the key properties of N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide?

N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 596.67 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 137264833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).