5-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxo-1H-quinoline-6-sulfonamide

C29H23F4N3O7S — CID 129251312

About 5-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxo-1H-quinoline-6-sulfonamide

5-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxo-1H-quinoline-6-sulfonamide (PubChem CID 129251312) has the molecular formula C29H23F4N3O7S and a molecular weight of 633.58 g/mol. Its IUPAC name is 5-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 5-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxo-1H-quinoline-6-sulfonamide
• PubChem CID: 129251312
• Molecular Formula: C29H23F4N3O7S
• Molecular Weight: 633.58 g/mol
• Exact Mass: 633.12
• IUPAC Name: 5-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxo-1H-quinoline-6-sulfonamide
• SMILES: COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2-c2cc(F)c(C(O)C(F)(F)F)cc2OC)cc1
• InChI: InChI=1S/C29H23F4N3O7S/c1-41-17-5-3-16(4-6-17)15-36(25-11-12-43-35-25)44(39,40)24-9-8-22-18(7-10-26(37)34-22)27(24)20-13-21(30)19(14-23(20)42-2)28(38)29(31,32)33/h3-14,28,38H,15H2,1-2H3,(H,34,37)
• InChIKey: UJDRMAABDQLHKT-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 134.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxo-1H-quinoline-6-sulfonamide (CID 129251312) is 5-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxo-1H-quinoline-6-sulfonamide.

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

The canonical SMILES for 5-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxo-1H-quinoline-6-sulfonamide is COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2-c2cc(F)c(C(O)C(F)(F)F)cc2OC)cc1.

What is the InChIKey of 5-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxo-1H-quinoline-6-sulfonamide?

The InChIKey is UJDRMAABDQLHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O7S/c1-41-17-5-3-16(4-6-17)15-36(25-11-12-43-35-25)44(39,40)24-9-8-22-18(7-10-26(37)34-22)27(24)20-13-21(30)19(14-23(20)42-2)28(38)29(31,32)33/h3-14,28,38H,15H2,1-2H3,(H,34,37).

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

5-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 633.58 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 129251312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).