4-(azepan-1-ylsulfonyl)butanoic acid

C10H19NO4S — CID 28513707

IUPAC4-(azepan-1-ylsulfonyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C10H19NO4S/c12-10(13)6-5-9-16(14,15)11-7-3-1-2-4-8-11/h1-9H2,(H,12,13)
InChIKeyJOZLGRDGNGIXHK-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.06
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)butanoic acid

4-(azepan-1-ylsulfonyl)butanoic acid (PubChem CID 28513707) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)butanoic acid.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)butanoic acid
PubChem CID28513707
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name4-(azepan-1-ylsulfonyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C10H19NO4S/c12-10(13)6-5-9-16(14,15)11-7-3-1-2-4-8-11/h1-9H2,(H,12,13)
InChIKeyJOZLGRDGNGIXHK-UHFFFAOYSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(azepan-1-ylsulfonyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)butanoic acid?
The IUPAC name of 4-(azepan-1-ylsulfonyl)butanoic acid (CID 28513707) is 4-(azepan-1-ylsulfonyl)butanoic acid.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)butanoic acid?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)butanoic acid is O=C(O)CCCS(=O)(=O)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)butanoic acid?
The InChIKey is JOZLGRDGNGIXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c12-10(13)6-5-9-16(14,15)11-7-3-1-2-4-8-11/h1-9H2,(H,12,13).
What are the key properties of 4-(azepan-1-ylsulfonyl)butanoic acid?
4-(azepan-1-ylsulfonyl)butanoic acid has a molecular weight of 249.33 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)butanoic acid is sourced from PubChem (CID 28513707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).