N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide

C26H29FN4O4S — CID 139459065

About N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide

N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide (PubChem CID 139459065) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 139459065
• Molecular Formula: C26H29FN4O4S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)c3)c(N3CC(C)C3)n2)c1
• InChI: InChI=1S/C26H29FN4O4S/c1-16(2)15-35-21-10-18(9-19(27)11-21)24-8-7-23(25(29-24)31-13-17(3)14-31)26(32)30-36(33,34)22-6-4-5-20(28)12-22/h4-12,16-17H,13-15,28H2,1-3H3,(H,30,32)
• InChIKey: BTEDBYUGLIBTAZ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide (CID 139459065) is N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)c3)c(N3CC(C)C3)n2)c1.

What is the InChIKey of N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide?

The InChIKey is BTEDBYUGLIBTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-16(2)15-35-21-10-18(9-19(27)11-21)24-8-7-23(25(29-24)31-13-17(3)14-31)26(32)30-36(33,34)22-6-4-5-20(28)12-22/h4-12,16-17H,13-15,28H2,1-3H3,(H,30,32).

What are the key properties of N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide?

N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminophenyl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylazetidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 139459065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).