2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide

C31H27N5O7S — CID 135608128

About 2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide

2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide (PubChem CID 135608128) has the molecular formula C31H27N5O7S and a molecular weight of 613.65 g/mol. Its IUPAC name is 2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
• PubChem CID: 135608128
• Molecular Formula: C31H27N5O7S
• Molecular Weight: 613.65 g/mol
• Exact Mass: 613.16
• IUPAC Name: 2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
• SMILES: COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(O)n(-c3ccc(C)cc3C)c(=O)c3ccccc23)cc1
• InChI: InChI=1S/C31H27N5O7S/c1-19-8-15-28(20(2)16-19)35-30(37)25-7-5-4-6-24(25)26(31(35)38)18-32-33-27-14-11-22(36(39)40)17-29(27)44(41,42)34-21-9-12-23(43-3)13-10-21/h4-18,33-34,38H,1-3H3/b32-18+
• InChIKey: MNTUPCYRDBWFQC-KCSSXMTESA-N
• XLogP: 5.48
• TPSA: 165.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?

The IUPAC name of 2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide (CID 135608128) is 2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide.

What is the SMILES notation for 2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?

The canonical SMILES for 2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(O)n(-c3ccc(C)cc3C)c(=O)c3ccccc23)cc1.

What is the InChIKey of 2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?

The InChIKey is MNTUPCYRDBWFQC-KCSSXMTESA-N. The full InChI is InChI=1S/C31H27N5O7S/c1-19-8-15-28(20(2)16-19)35-30(37)25-7-5-4-6-24(25)26(31(35)38)18-32-33-27-14-11-22(36(39)40)17-29(27)44(41,42)34-21-9-12-23(43-3)13-10-21/h4-18,33-34,38H,1-3H3/b32-18+.

What are the key properties of 2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?

2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 613.65 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 135608128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).