N-(3-aminopropyl)ethane-1-sulfonamide

• ChemBase ID: 266274
• Molecular Formular: C5H14N2O2S
• Molecular Mass: 166.24186
• Monoisotopic Mass: 166.0775987
• SMILES: S(=O)(=O)(NCCCN)CC
• Canonical SMILES: NCCCNS(=O)(=O)CC
• InChI: InChI=1S/C5H14N2O2S/c1-2-10(8,9)7-5-3-4-6/h7H,2-6H2,1H3
• InChIKey: PWSIXFIPDREORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(3-aminopropyl)ethanesulfonamide
• Synonyms: N-(3-aminopropyl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD09941610
• PubChem SID: 164322184
• PubChem CID: 24702447

CALCULATED PROPERTIES

• Acid pKa: 11.979481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.548019
• LogD (pH = 7.4): -3.8223412
• Log P: -1.5396004
• Molar Refractivity: 40.6512 cm^3
• Polarizability: 16.818632 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.36

Product Information

• Purity: 95%