2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

C24H20BrFN2O4S — CID 1164018

About 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 1164018) has the molecular formula C24H20BrFN2O4S and a molecular weight of 531.40 g/mol. Its IUPAC name is 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
• PubChem CID: 1164018
• Molecular Formula: C24H20BrFN2O4S
• Molecular Weight: 531.40 g/mol
• Exact Mass: 530.03
• IUPAC Name: 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
• SMILES: COc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3Br)c(=O)[nH]c2c1
• InChI: InChI=1S/C24H20BrFN2O4S/c1-32-20-11-8-17-12-18(24(29)27-22(17)13-20)15-28(14-16-6-9-19(26)10-7-16)33(30,31)23-5-3-2-4-21(23)25/h2-13H,14-15H2,1H3,(H,27,29)
• InChIKey: DOBACCKUHOPMGU-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The IUPAC name of 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 1164018) is 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

What is the SMILES notation for 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The canonical SMILES for 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is COc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3Br)c(=O)[nH]c2c1.

What is the InChIKey of 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

The InChIKey is DOBACCKUHOPMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN2O4S/c1-32-20-11-8-17-12-18(24(29)27-22(17)13-20)15-28(14-16-6-9-19(26)10-7-16)33(30,31)23-5-3-2-4-21(23)25/h2-13H,14-15H2,1H3,(H,27,29).

What are the key properties of 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?

2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 531.40 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1164018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).