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

C26H23ClN2O5S — CID 1169287

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

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 1169287) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
• PubChem CID: 1169287
• Molecular Formula: C26H23ClN2O5S
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.10
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
• SMILES: Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1
• InChI: InChI=1S/C26H23ClN2O5S/c1-16-9-17(2)22-12-19(26(30)28-23(22)10-16)14-29(35(31,32)21-6-4-20(27)5-7-21)13-18-3-8-24-25(11-18)34-15-33-24/h3-12H,13-15H2,1-2H3,(H,28,30)
• InChIKey: MWPIFXQMTGFZCH-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 1169287) is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1.

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

The InChIKey is MWPIFXQMTGFZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c1-16-9-17(2)22-12-19(26(30)28-23(22)10-16)14-29(35(31,32)21-6-4-20(27)5-7-21)13-18-3-8-24-25(11-18)34-15-33-24/h3-12H,13-15H2,1-2H3,(H,28,30).

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

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 511.00 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1169287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).