3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide

C29H23N3O7S — CID 3924124

About 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide

3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide (PubChem CID 3924124) has the molecular formula C29H23N3O7S and a molecular weight of 557.58 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
• PubChem CID: 3924124
• Molecular Formula: C29H23N3O7S
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.13
• IUPAC Name: 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
• SMILES: O=c1c2ccccc2c(/C=N/c2cccc(S(=O)(=O)NCc3ccco3)c2)c(O)n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H23N3O7S/c33-28-24-9-2-1-8-23(24)25(29(34)32(28)17-19-10-11-26-27(13-19)39-18-38-26)16-30-20-5-3-7-22(14-20)40(35,36)31-15-21-6-4-12-37-21/h1-14,16,31,34H,15,17-18H2/b30-16+
• InChIKey: UTNZDFRKSUYDMT-OKCVXOCRSA-N
• XLogP: 4.31
• TPSA: 132.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide?

The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide (CID 3924124) is 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide.

What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide?

The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide is O=c1c2ccccc2c(/C=N/c2cccc(S(=O)(=O)NCc3ccco3)c2)c(O)n1Cc1ccc2c(c1)OCO2.

What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide?

The InChIKey is UTNZDFRKSUYDMT-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H23N3O7S/c33-28-24-9-2-1-8-23(24)25(29(34)32(28)17-19-10-11-26-27(13-19)39-18-38-26)16-30-20-5-3-7-22(14-20)40(35,36)31-15-21-6-4-12-37-21/h1-14,16,31,34H,15,17-18H2/b30-16+.

What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide?

3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide has a molecular weight of 557.58 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3924124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).