7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

C23H16F5N3O5S — CID 162497812

About 7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 162497812) has the molecular formula C23H16F5N3O5S and a molecular weight of 541.45 g/mol. Its IUPAC name is 7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• PubChem CID: 162497812
• Molecular Formula: C23H16F5N3O5S
• Molecular Weight: 541.45 g/mol
• Exact Mass: 541.07
• IUPAC Name: 7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• SMILES: COc1cc([C@@H]2C[C@H]2C(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)c(F)cc21
• InChI: InChI=1S/C23H16F5N3O5S/c1-35-19-8-13(12-7-14(12)23(26,27)28)15(24)9-18(19)31-17-10-16(25)20(6-11(17)2-3-22(31)32)37(33,34)30-21-4-5-36-29-21/h2-6,8-10,12,14H,7H2,1H3,(H,29,30)/t12-,14+/m0/s1
• InChIKey: OXJQRJLBIBEDPL-GXTWGEPZSA-N
• XLogP: 4.73
• TPSA: 103.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The IUPAC name of 7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 162497812) is 7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

What is the SMILES notation for 7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The canonical SMILES for 7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is COc1cc([C@@H]2C[C@H]2C(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)c(F)cc21.

What is the InChIKey of 7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The InChIKey is OXJQRJLBIBEDPL-GXTWGEPZSA-N. The full InChI is InChI=1S/C23H16F5N3O5S/c1-35-19-8-13(12-7-14(12)23(26,27)28)15(24)9-18(19)31-17-10-16(25)20(6-11(17)2-3-22(31)32)37(33,34)30-21-4-5-36-29-21/h2-6,8-10,12,14H,7H2,1H3,(H,29,30)/t12-,14+/m0/s1.

What are the key properties of 7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 541.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 162497812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).