1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

C54H48Br2F2N6O11S2Zn — CID 163731656

About 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 163731656) has the molecular formula C54H48Br2F2N6O11S2Zn and a molecular weight of 1284.34 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• PubChem CID: 163731656
• Molecular Formula: C54H48Br2F2N6O11S2Zn
• Molecular Weight: 1284.34 g/mol
• Exact Mass: 1280.04
• IUPAC Name: 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• SMILES: COc1cc(C2CCC2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(Br)cc3OC)c2)cc1.[CH-]1CCC1.[Zn+]Br
• InChI: InChI=1S/C27H21BrFN3O6S.C23H20FN3O5S.C4H7.BrH.Zn/c1-36-19-6-3-17(4-7-19)16-31(26-11-12-38-30-26)39(34,35)20-8-9-23-18(13-20)5-10-27(33)32(23)24-15-22(29)21(28)14-25(24)37-2;1-31-21-12-17(14-3-2-4-14)18(24)13-20(21)27-19-7-6-16(11-15(19)5-8-23(27)28)33(29,30)26-22-9-10-32-25-22;1-2-4-3-1;;/h3-15H,16H2,1-2H3;5-14H,2-4H2,1H3,(H,25,26);1H,2-4H2;1H;/q;;-1;;+2/p-1
• InChIKey: LABMPHNLBKAZSW-UHFFFAOYSA-M
• XLogP: 11.71
• TPSA: 207.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.34
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 163731656) is 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

What is the SMILES notation for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The canonical SMILES for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is COc1cc(C2CCC2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(Br)cc3OC)c2)cc1.[CH-]1CCC1.[Zn+]Br.

What is the InChIKey of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The InChIKey is LABMPHNLBKAZSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21BrFN3O6S.C23H20FN3O5S.C4H7.BrH.Zn/c1-36-19-6-3-17(4-7-19)16-31(26-11-12-38-30-26)39(34,35)20-8-9-23-18(13-20)5-10-27(33)32(23)24-15-22(29)21(28)14-25(24)37-2;1-31-21-12-17(14-3-2-4-14)18(24)13-20(21)27-19-7-6-16(11-15(19)5-8-23(27)28)33(29,30)26-22-9-10-32-25-22;1-2-4-3-1;;/h3-15H,16H2,1-2H3;5-14H,2-4H2,1H3,(H,25,26);1H,2-4H2;1H;/q;;-1;;+2/p-1.

What are the key properties of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 1284.34 g/mol, XLogP of 11.71, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 163731656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).