2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide

C25H22BrFN2O4S — CID 3184158

About 2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide

2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 3184158) has the molecular formula C25H22BrFN2O4S and a molecular weight of 545.43 g/mol. Its IUPAC name is 2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
• PubChem CID: 3184158
• Molecular Formula: C25H22BrFN2O4S
• Molecular Weight: 545.43 g/mol
• Exact Mass: 544.05
• IUPAC Name: 2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3Br)cc2c1
• InChI: InChI=1S/C25H22BrFN2O4S/c1-2-33-21-11-12-23-18(14-21)13-19(25(30)28-23)16-29(15-17-7-9-20(27)10-8-17)34(31,32)24-6-4-3-5-22(24)26/h3-14H,2,15-16H2,1H3,(H,28,30)
• InChIKey: DFQLEWNCKBGQSL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?

The IUPAC name of 2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (CID 3184158) is 2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

What is the SMILES notation for 2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?

The canonical SMILES for 2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3Br)cc2c1.

What is the InChIKey of 2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?

The InChIKey is DFQLEWNCKBGQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O4S/c1-2-33-21-11-12-23-18(14-21)13-19(25(30)28-23)16-29(15-17-7-9-20(27)10-8-17)34(31,32)24-6-4-3-5-22(24)26/h3-14H,2,15-16H2,1H3,(H,28,30).

What are the key properties of 2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?

2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 545.43 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3184158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).