1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

C29H23F4N3O6S — CID 129276842

About 1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 129276842) has the molecular formula C29H23F4N3O6S and a molecular weight of 617.58 g/mol. Its IUPAC name is 1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• PubChem CID: 129276842
• Molecular Formula: C29H23F4N3O6S
• Molecular Weight: 617.58 g/mol
• Exact Mass: 617.12
• IUPAC Name: 1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• SMILES: COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(CC(F)(F)F)cc3OC)c2)cc1
• InChI: InChI=1S/C29H23F4N3O6S/c1-40-21-6-3-18(4-7-21)17-35(27-11-12-42-34-27)43(38,39)22-8-9-24-19(13-22)5-10-28(37)36(24)25-15-23(30)20(14-26(25)41-2)16-29(31,32)33/h3-15H,16-17H2,1-2H3
• InChIKey: DZNQWYOLILEBBB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 103.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The IUPAC name of 1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 129276842) is 1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

What is the SMILES notation for 1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The canonical SMILES for 1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(CC(F)(F)F)cc3OC)c2)cc1.

What is the InChIKey of 1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The InChIKey is DZNQWYOLILEBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O6S/c1-40-21-6-3-18(4-7-21)17-35(27-11-12-42-34-27)43(38,39)22-8-9-24-19(13-22)5-10-28(37)36(24)25-15-23(30)20(14-26(25)41-2)16-29(31,32)33/h3-15H,16-17H2,1-2H3.

What are the key properties of 1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 617.58 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 129276842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).