1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide

C28H21ClFN3O4S — CID 86344331

About 1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide

1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide (PubChem CID 86344331) has the molecular formula C28H21ClFN3O4S and a molecular weight of 550.01 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
• PubChem CID: 86344331
• Molecular Formula: C28H21ClFN3O4S
• Molecular Weight: 550.01 g/mol
• Exact Mass: 549.09
• IUPAC Name: 1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
• SMILES: COc1cc(-c2ccc(Cl)c(C)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccc(F)cn3)ccc21
• InChI: InChI=1S/C28H21ClFN3O4S/c1-17-13-18(3-8-23(17)29)19-4-9-25(26(15-19)37-2)33-24-10-7-22(14-20(24)5-12-28(33)34)38(35,36)32-27-11-6-21(30)16-31-27/h3-16H,1-2H3,(H,31,32)
• InChIKey: CNCNGJKRLKRUPR-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.01
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide?

The IUPAC name of 1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide (CID 86344331) is 1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide.

What is the SMILES notation for 1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide?

The canonical SMILES for 1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide is COc1cc(-c2ccc(Cl)c(C)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccc(F)cn3)ccc21.

What is the InChIKey of 1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide?

The InChIKey is CNCNGJKRLKRUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN3O4S/c1-17-13-18(3-8-23(17)29)19-4-9-25(26(15-19)37-2)33-24-10-7-22(14-20(24)5-12-28(33)34)38(35,36)32-27-11-6-21(30)16-31-27/h3-16H,1-2H3,(H,31,32).

What are the key properties of 1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide?

1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 550.01 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 86344331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).