3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide

C27H24N2O7S — CID 1165567

About 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide

3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide (PubChem CID 1165567) has the molecular formula C27H24N2O7S and a molecular weight of 520.56 g/mol. Its IUPAC name is 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
• PubChem CID: 1165567
• Molecular Formula: C27H24N2O7S
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.13
• IUPAC Name: 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
• SMILES: COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2cccc(C(C)=O)c2)cc1
• InChI: InChI=1S/C27H24N2O7S/c1-17(30)19-4-3-5-23(11-19)37(32,33)29(14-18-6-8-22(34-2)9-7-18)15-21-10-20-12-25-26(36-16-35-25)13-24(20)28-27(21)31/h3-13H,14-16H2,1-2H3,(H,28,31)
• InChIKey: CWFSHFQTDSHXRV-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 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide?

The IUPAC name of 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide (CID 1165567) is 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide.

What is the SMILES notation for 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide?

The canonical SMILES for 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2cccc(C(C)=O)c2)cc1.

What is the InChIKey of 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide?

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

What are the key properties of 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide?

3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-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 3-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1165567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).