4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

C28H26N2O6S — CID 1162111

About 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 1162111) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
• PubChem CID: 1162111
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
• SMILES: CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
• InChI: InChI=1S/C28H26N2O6S/c1-17-10-18(2)24-13-22(28(32)29-25(24)11-17)15-30(14-20-4-9-26-27(12-20)36-16-35-26)37(33,34)23-7-5-21(6-8-23)19(3)31/h4-13H,14-16H2,1-3H3,(H,29,32)
• InChIKey: KYLIHAQJSSBEKC-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The IUPAC name of 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 1162111) is 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

What is the SMILES notation for 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The canonical SMILES for 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1.

What is the InChIKey of 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The InChIKey is KYLIHAQJSSBEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-17-10-18(2)24-13-22(28(32)29-25(24)11-17)15-30(14-20-4-9-26-27(12-20)36-16-35-26)37(33,34)23-7-5-21(6-8-23)19(3)31/h4-13H,14-16H2,1-3H3,(H,29,32).

What are the key properties of 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 518.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1162111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).