N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide

C26H25N3O7S — CID 1165257

About N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide

N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 1165257) has the molecular formula C26H25N3O7S and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
• PubChem CID: 1165257
• Molecular Formula: C26H25N3O7S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.14
• IUPAC Name: N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2c1
• InChI: InChI=1S/C26H25N3O7S/c1-3-36-22-12-13-23-19(15-22)14-20(26(30)27-23)17-28(16-18-8-10-21(35-2)11-9-18)37(33,34)25-7-5-4-6-24(25)29(31)32/h4-15H,3,16-17H2,1-2H3,(H,27,30)
• InChIKey: BBKLKOWYYOETEE-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 131.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide (CID 1165257) is N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2c1.

What is the InChIKey of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?

The InChIKey is BBKLKOWYYOETEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O7S/c1-3-36-22-12-13-23-19(15-22)14-20(26(30)27-23)17-28(16-18-8-10-21(35-2)11-9-18)37(33,34)25-7-5-4-6-24(25)29(31)32/h4-15H,3,16-17H2,1-2H3,(H,27,30).

What are the key properties of N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide?

N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 523.57 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 1165257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).