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

C23H17ClF3N3O5S — CID 162497804

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

1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 162497804) has the molecular formula C23H17ClF3N3O5S and a molecular weight of 539.92 g/mol. Its IUPAC name is 1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• PubChem CID: 162497804
• Molecular Formula: C23H17ClF3N3O5S
• Molecular Weight: 539.92 g/mol
• Exact Mass: 539.05
• IUPAC Name: 1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• SMILES: COc1cc(C2(C(F)(F)F)CC2)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
• InChI: InChI=1S/C23H17ClF3N3O5S/c1-34-19-11-15(22(7-8-22)23(25,26)27)16(24)12-18(19)30-17-4-3-14(10-13(17)2-5-21(30)31)36(32,33)29-20-6-9-35-28-20/h2-6,9-12H,7-8H2,1H3,(H,28,29)
• InChIKey: CJAFCDLINAGQOZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 103.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.92
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 162497804) is 1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

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

The canonical SMILES for 1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is COc1cc(C2(C(F)(F)F)CC2)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.

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

The InChIKey is CJAFCDLINAGQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O5S/c1-34-19-11-15(22(7-8-22)23(25,26)27)16(24)12-18(19)30-17-4-3-14(10-13(17)2-5-21(30)31)36(32,33)29-20-6-9-35-28-20/h2-6,9-12H,7-8H2,1H3,(H,28,29).

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

1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 539.92 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-methoxy-4-[1-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 162497804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).