4-(benzenesulfonyl)butan-1-amine

C10H15NO2S — CID 28753392

IUPAC4-(benzenesulfonyl)butan-1-amine
SMILESNCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H15NO2S/c11-8-4-5-9-14(12,13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
InChIKeyBXNMAEZSZBRRKF-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.20
Rot. Bonds5

About 4-(benzenesulfonyl)butan-1-amine

4-(benzenesulfonyl)butan-1-amine (PubChem CID 28753392) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 4-(benzenesulfonyl)butan-1-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)butan-1-amine
PubChem CID28753392
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name4-(benzenesulfonyl)butan-1-amine
SMILESNCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H15NO2S/c11-8-4-5-9-14(12,13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
InChIKeyBXNMAEZSZBRRKF-UHFFFAOYSA-N
XLogP1.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(benzenesulfonyl)butan-1-amine 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-(benzenesulfonyl)butan-1-amine?
The IUPAC name of 4-(benzenesulfonyl)butan-1-amine (CID 28753392) is 4-(benzenesulfonyl)butan-1-amine.
What is the SMILES notation for 4-(benzenesulfonyl)butan-1-amine?
The canonical SMILES for 4-(benzenesulfonyl)butan-1-amine is NCCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)butan-1-amine?
The InChIKey is BXNMAEZSZBRRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c11-8-4-5-9-14(12,13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2.
What are the key properties of 4-(benzenesulfonyl)butan-1-amine?
4-(benzenesulfonyl)butan-1-amine has a molecular weight of 213.30 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)butan-1-amine is sourced from PubChem (CID 28753392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).