1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide

C32H29FN4O5S — CID 162497925

About 1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide

1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide (PubChem CID 162497925) has the molecular formula C32H29FN4O5S and a molecular weight of 600.67 g/mol. Its IUPAC name is 1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide
• PubChem CID: 162497925
• Molecular Formula: C32H29FN4O5S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.18
• IUPAC Name: 1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide
• SMILES: COc1ccc(CN(c2cccnn2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(C4CCC4)cc3OC)c2)cc1
• InChI: InChI=1S/C32H29FN4O5S/c1-41-24-11-8-21(9-12-24)20-36(31-7-4-16-34-35-31)43(39,40)25-13-14-28-23(17-25)10-15-32(38)37(28)29-19-27(33)26(18-30(29)42-2)22-5-3-6-22/h4,7-19,22H,3,5-6,20H2,1-2H3
• InChIKey: SBRXWRDSLUIFBK-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide?

The IUPAC name of 1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide (CID 162497925) is 1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide.

What is the SMILES notation for 1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide?

The canonical SMILES for 1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide is COc1ccc(CN(c2cccnn2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(F)c(C4CCC4)cc3OC)c2)cc1.

What is the InChIKey of 1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide?

The InChIKey is SBRXWRDSLUIFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O5S/c1-41-24-11-8-21(9-12-24)20-36(31-7-4-16-34-35-31)43(39,40)25-13-14-28-23(17-25)10-15-32(38)37(28)29-19-27(33)26(18-30(29)42-2)22-5-3-6-22/h4,7-19,22H,3,5-6,20H2,1-2H3.

What are the key properties of 1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide?

1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide has a molecular weight of 600.67 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide is sourced from PubChem (CID 162497925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).