N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide

C26H23N3O9S — CID 3184178

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 3184178) has the molecular formula C26H23N3O9S and a molecular weight of 553.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide
• PubChem CID: 3184178
• Molecular Formula: C26H23N3O9S
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.12
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide
• SMILES: COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3[N+](=O)[O-])c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C26H23N3O9S/c1-35-22-11-17-10-18(26(30)27-19(17)12-23(22)36-2)14-28(13-16-7-8-21-24(9-16)38-15-37-21)39(33,34)25-6-4-3-5-20(25)29(31)32/h3-12H,13-15H2,1-2H3,(H,27,30)
• InChIKey: WWRHHPISBMYRND-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 150.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide (CID 3184178) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide is COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3[N+](=O)[O-])c(=O)[nH]c2cc1OC.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide?

The InChIKey is WWRHHPISBMYRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O9S/c1-35-22-11-17-10-18(26(30)27-19(17)12-23(22)36-2)14-28(13-16-7-8-21-24(9-16)38-15-37-21)39(33,34)25-6-4-3-5-20(25)29(31)32/h3-12H,13-15H2,1-2H3,(H,27,30).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 553.55 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 3184178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).