5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C₂₂H₂₄F₃N₃O₇S — CID 154578406

About 5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154578406) has the molecular formula C₂₂H₂₄F₃N₃O₇S and a molecular weight of 531.51 g/mol. Its IUPAC name is 5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 154578406
• Molecular Formula: C₂₂H₂₄F₃N₃O₇S
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.13
• IUPAC Name: 5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)c1ccc(S(=O)(=O)Nc2cnc(N3CCCCCC3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H23N3O5S.C2HF3O2/c1-14(24)15-6-8-17(9-7-15)29(27,28)22-16-12-18(20(25)26)19(21-13-16)23-10-4-2-3-5-11-23;3-2(4,5)1(6)7/h6-9,12-13,22H,2-5,10-11H2,1H3,(H,25,26);(H,6,7)
• InChIKey: AZLTXRBRSNKTJH-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 153.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 154578406) is 5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)c1ccc(S(=O)(=O)Nc2cnc(N3CCCCCC3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is AZLTXRBRSNKTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S.C2HF3O2/c1-14(24)15-6-8-17(9-7-15)29(27,28)22-16-12-18(20(25)26)19(21-13-16)23-10-4-2-3-5-11-23;3-2(4,5)1(6)7/h6-9,12-13,22H,2-5,10-11H2,1H3,(H,25,26);(H,6,7).

What are the key properties of 5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 531.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-acetylphenyl)sulfonylamino]-2-(azepan-1-yl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154578406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154578406 — identifiers, structure, computed properties (public domain)

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