1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

C27H21BrFN3O6S — CID 162497848

About 1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 162497848) has the molecular formula C27H21BrFN3O6S and a molecular weight of 614.45 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• PubChem CID: 162497848
• Molecular Formula: C27H21BrFN3O6S
• Molecular Weight: 614.45 g/mol
• Exact Mass: 613.03
• IUPAC Name: 1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• SMILES: COc1ccc(CN(c2ccon2)S(=O)(=O)c2cc3ccc(=O)n(-c4ccc(Br)cc4OC)c3cc2F)cc1
• InChI: InChI=1S/C27H21BrFN3O6S/c1-36-20-7-3-17(4-8-20)16-31(26-11-12-38-30-26)39(34,35)25-13-18-5-10-27(33)32(23(18)15-21(25)29)22-9-6-19(28)14-24(22)37-2/h3-15H,16H2,1-2H3
• InChIKey: YAOYEFGFAQLYCC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 103.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.45
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 162497848) is 1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is COc1ccc(CN(c2ccon2)S(=O)(=O)c2cc3ccc(=O)n(-c4ccc(Br)cc4OC)c3cc2F)cc1.

What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The InChIKey is YAOYEFGFAQLYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrFN3O6S/c1-36-20-7-3-17(4-8-20)16-31(26-11-12-38-30-26)39(34,35)25-13-18-5-10-27(33)32(23(18)15-21(25)29)22-9-6-19(28)14-24(22)37-2/h3-15H,16H2,1-2H3.

What are the key properties of 1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 614.45 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 162497848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).