1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid

C₅₁H₃₇Br₂F₅N₈O₁₄S₃ — CID 160828642

About 1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid

1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid (PubChem CID 160828642) has the molecular formula C₅₁H₃₇Br₂F₅N₈O₁₄S₃ and a molecular weight of 1336.90 g/mol. Its IUPAC name is 1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: 1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid
• PubChem CID: 160828642
• Molecular Formula: C₅₁H₃₇Br₂F₅N₈O₁₄S₃
• Molecular Weight: 1336.90 g/mol
• Exact Mass: 1333.99
• IUPAC Name: 1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid
• SMILES: CC(C#N)Oc1cc(Br)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(C)C#N)c2)cc1.O=S(=O)(O)C(F)(F)F
• InChI: InChI=1S/C29H22BrFN4O6S.C21H14BrFN4O5S.CHF3O3S/c1-18(16-32)41-27-14-23(30)24(31)15-26(27)35-25-9-8-22(13-20(25)5-10-29(35)36)42(37,38)34(28-11-12-40-33-28)17-19-3-6-21(39-2)7-4-19;1-12(11-24)32-19-9-15(22)16(23)10-18(19)27-17-4-3-14(8-13(17)2-5-21(27)28)33(29,30)26-20-6-7-31-25-20;2-1(3,4)8(5,6)7/h3-15,18H,17H2,1-2H3;2-10,12H,1H3,(H,25,26);(H,5,6,7)
• InChIKey: SGMXKINMLUCTLX-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 309.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.90
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid?

The IUPAC name of 1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid (CID 160828642) is 1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid.

What is the SMILES notation for 1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid?

The canonical SMILES for 1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid is CC(C#N)Oc1cc(Br)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(C)C#N)c2)cc1.O=S(=O)(O)C(F)(F)F.

What is the InChIKey of 1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid?

The InChIKey is SGMXKINMLUCTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrFN4O6S.C21H14BrFN4O5S.CHF3O3S/c1-18(16-32)41-27-14-23(30)24(31)15-26(27)35-25-9-8-22(13-20(25)5-10-29(35)36)42(37,38)34(28-11-12-40-33-28)17-19-3-6-21(39-2)7-4-19;1-12(11-24)32-19-9-15(22)16(23)10-18(19)27-17-4-3-14(8-13(17)2-5-21(27)28)33(29,30)26-20-6-7-31-25-20;2-1(3,4)8(5,6)7/h3-15,18H,17H2,1-2H3;2-10,12H,1H3,(H,25,26);(H,5,6,7).

What are the key properties of 1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid?

1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid has a molecular weight of 1336.90 g/mol, XLogP of 9.94, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid is sourced from PubChem (CID 160828642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160828642 — identifiers, structure, computed properties (public domain)

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