4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

C27H24N2O7S — CID 1164984

About 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 1164984) has the molecular formula C27H24N2O7S and a molecular weight of 520.56 g/mol. Its IUPAC name is 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
• PubChem CID: 1164984
• Molecular Formula: C27H24N2O7S
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.13
• IUPAC Name: 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
• SMILES: COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C(C)=O)cc3)cc2c1
• InChI: InChI=1S/C27H24N2O7S/c1-17(30)19-4-7-23(8-5-19)37(32,33)29(14-18-3-10-25-26(11-18)36-16-35-25)15-21-12-20-13-22(34-2)6-9-24(20)28-27(21)31/h3-13H,14-16H2,1-2H3,(H,28,31)
• InChIKey: FPSDDKSIXAMMGC-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The IUPAC name of 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 1164984) is 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

What is the SMILES notation for 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The canonical SMILES for 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(C(C)=O)cc3)cc2c1.

What is the InChIKey of 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The InChIKey is FPSDDKSIXAMMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7S/c1-17(30)19-4-7-23(8-5-19)37(32,33)29(14-18-3-10-25-26(11-18)36-16-35-25)15-21-12-20-13-22(34-2)6-9-24(20)28-27(21)31/h3-13H,14-16H2,1-2H3,(H,28,31).

What are the key properties of 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 520.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1164984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).