3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

C29H28N4O4S — CID 4240952

About 3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 4240952) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is 3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
• PubChem CID: 4240952
• Molecular Formula: C29H28N4O4S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.18
• IUPAC Name: 3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
• SMILES: O=c1c2ccccc2c(/C=N/c2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(O)n1Cc1ccccc1
• InChI: InChI=1S/C29H28N4O4S/c34-28-25-15-7-6-14-24(25)26(29(35)33(28)20-21-10-3-1-4-11-21)19-31-22-12-9-13-23(18-22)38(36,37)32-27-16-5-2-8-17-30-27/h1,3-4,6-7,9-15,18-19,35H,2,5,8,16-17,20H2,(H,30,32)/b31-19+
• InChIKey: GDSKLRVHGMWDQI-ZCTHSVRISA-N
• XLogP: 4.76
• TPSA: 113.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.76
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 3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?

The IUPAC name of 3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 4240952) is 3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

What is the SMILES notation for 3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?

The canonical SMILES for 3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is O=c1c2ccccc2c(/C=N/c2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(O)n1Cc1ccccc1.

What is the InChIKey of 3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?

The InChIKey is GDSKLRVHGMWDQI-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H28N4O4S/c34-28-25-15-7-6-14-24(25)26(29(35)33(28)20-21-10-3-1-4-11-21)19-31-22-12-9-13-23(18-22)38(36,37)32-27-16-5-2-8-17-30-27/h1,3-4,6-7,9-15,18-19,35H,2,5,8,16-17,20H2,(H,30,32)/b31-19+.

What are the key properties of 3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?

3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide has a molecular weight of 528.63 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 4240952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).