1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide

C25H17ClFN3O4S — CID 144759172

About 1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide

1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide (PubChem CID 144759172) has the molecular formula C25H17ClFN3O4S and a molecular weight of 509.95 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide.

Molecular Properties

• Compound Name: 1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
• PubChem CID: 144759172
• Molecular Formula: C25H17ClFN3O4S
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.06
• IUPAC Name: 1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
• SMILES: COc1cc(-c2ccc(Cl)cc2)c(F)cc1-n1c(=O)ccc2cc(S(=O)Nc3ccon3)ccc21
• InChI: InChI=1S/C25H17ClFN3O4S/c1-33-23-13-19(15-2-5-17(26)6-3-15)20(27)14-22(23)30-21-8-7-18(12-16(21)4-9-25(30)31)35(32)29-24-10-11-34-28-24/h2-14H,1H3,(H,28,29)
• InChIKey: NEMSICIYJQPZLX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 86.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide?

The IUPAC name of 1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide (CID 144759172) is 1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide.

What is the SMILES notation for 1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide?

The canonical SMILES for 1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide is COc1cc(-c2ccc(Cl)cc2)c(F)cc1-n1c(=O)ccc2cc(S(=O)Nc3ccon3)ccc21.

What is the InChIKey of 1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide?

The InChIKey is NEMSICIYJQPZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3O4S/c1-33-23-13-19(15-2-5-17(26)6-3-15)20(27)14-22(23)30-21-8-7-18(12-16(21)4-9-25(30)31)35(32)29-24-10-11-34-28-24/h2-14H,1H3,(H,28,29).

What are the key properties of 1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide?

1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide has a molecular weight of 509.95 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide is sourced from PubChem (CID 144759172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).