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

C86H65F12N9O19S4 — CID 160833262

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-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 160833262) has the molecular formula C86H65F12N9O19S4 and a molecular weight of 1884.75 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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• PubChem CID: 160833262
• Molecular Formula: C86H65F12N9O19S4
• Molecular Weight: 1884.75 g/mol
• Exact Mass: 1883.31
• 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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• SMILES: COc1cc(CC(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(C(OC(=S)Oc4ccccc4)C(F)(F)F)cc3OC)c2)cc1.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(CC(F)(F)F)cc3OC)c2)cc1
• InChI: InChI=1S/C36H27F4N3O8S2.C29H23F4N3O6S.C21H15F4N3O5S/c1-47-24-11-8-22(9-12-24)21-42(32-16-17-49-41-32)53(45,46)26-13-14-29-23(18-26)10-15-33(44)43(29)30-20-28(37)27(19-31(30)48-2)34(36(38,39)40)51-35(52)50-25-6-4-3-5-7-25;1-40-21-6-3-18(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;1-32-18-9-13(11-21(23,24)25)15(22)10-17(18)28-16-4-3-14(8-12(16)2-5-20(28)29)34(30,31)27-19-6-7-33-26-19/h3-20,34H,21H2,1-2H3;3-15H,16-17H2,1-2H3;2-10H,11H2,1H3,(H,26,27)
• InChIKey: SHBTWCHBVGXMBG-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 329.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.75
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 160833262) 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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is COc1cc(CC(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(C(OC(=S)Oc4ccccc4)C(F)(F)F)cc3OC)c2)cc1.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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The InChIKey is SHBTWCHBVGXMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F4N3O8S2.C29H23F4N3O6S.C21H15F4N3O5S/c1-47-24-11-8-22(9-12-24)21-42(32-16-17-49-41-32)53(45,46)26-13-14-29-23(18-26)10-15-33(44)43(29)30-20-28(37)27(19-31(30)48-2)34(36(38,39)40)51-35(52)50-25-6-4-3-5-7-25;1-40-21-6-3-18(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;1-32-18-9-13(11-21(23,24)25)15(22)10-17(18)28-16-4-3-14(8-12(16)2-5-20(28)29)34(30,31)27-19-6-7-33-26-19/h3-20,34H,21H2,1-2H3;3-15H,16-17H2,1-2H3;2-10H,11H2,1H3,(H,26,27).

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-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 1884.75 g/mol, XLogP of 17.18, 26 rotatable bonds, 1 hydrogen bond donors, and 26 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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 160833262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).