N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide

C28H26N2O7S — CID 1165552

About N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide (PubChem CID 1165552) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
• PubChem CID: 1165552
• Molecular Formula: C28H26N2O7S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.15
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1
• InChI: InChI=1S/C28H26N2O7S/c1-16-6-17(2)27(18(3)7-16)38(32,33)30(12-19-4-5-23-24(8-19)35-14-34-23)13-21-9-20-10-25-26(37-15-36-25)11-22(20)29-28(21)31/h4-11H,12-15H2,1-3H3,(H,29,31)
• InChIKey: BIRWXOXEONCPIA-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 107.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide (CID 1165552) is N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide?

The InChIKey is BIRWXOXEONCPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-16-6-17(2)27(18(3)7-16)38(32,33)30(12-19-4-5-23-24(8-19)35-14-34-23)13-21-9-20-10-25-26(37-15-36-25)11-22(20)29-28(21)31/h4-11H,12-15H2,1-3H3,(H,29,31).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide?

N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide has a molecular weight of 534.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1165552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).