1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

C₂₄H₁₈ClF₄N₃O₅S — CID 162497881

About 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 162497881) has the molecular formula C₂₄H₁₈ClF₄N₃O₅S and a molecular weight of 571.94 g/mol. Its IUPAC name is 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• PubChem CID: 162497881
• Molecular Formula: C₂₄H₁₈ClF₄N₃O₅S
• Molecular Weight: 571.94 g/mol
• Exact Mass: 571.06
• IUPAC Name: 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• SMILES: COc1cc(C2CC(F)(C(F)(F)F)C2)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
• InChI: InChI=1S/C24H18ClF4N3O5S/c1-36-20-9-16(14-11-23(26,12-14)24(27,28)29)17(25)10-19(20)32-18-4-3-15(8-13(18)2-5-22(32)33)38(34,35)31-21-6-7-37-30-21/h2-10,14H,11-12H2,1H3,(H,30,31)
• InChIKey: MIPUOMBMEVKFAA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 103.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.94
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The IUPAC name of 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 162497881) is 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

What is the SMILES notation for 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The canonical SMILES for 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is COc1cc(C2CC(F)(C(F)(F)F)C2)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.

What is the InChIKey of 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The InChIKey is MIPUOMBMEVKFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N3O5S/c1-36-20-9-16(14-11-23(26,12-14)24(27,28)29)17(25)10-19(20)32-18-4-3-15(8-13(18)2-5-22(32)33)38(34,35)31-21-6-7-37-30-21/h2-10,14H,11-12H2,1H3,(H,30,31).

What are the key properties of 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 571.94 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 162497881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162497881 — identifiers, structure, computed properties (public domain)

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