N-(2-aminoethyl)ethane-1-sulfonamide hydrochloride

• ChemBase ID: 267709
• Molecular Formular: C4H13ClN2O2S
• Molecular Mass: 188.67622
• Monoisotopic Mass: 188.03862635
• SMILES: S(=O)(=O)(NCCN)CC.Cl
• Canonical SMILES: NCCNS(=O)(=O)CC.Cl
• InChI: InChI=1S/C4H12N2O2S.ClH/c1-2-9(7,8)6-4-3-5;/h6H,2-5H2,1H3;1H
• InChIKey: KTAPTDYZABVCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)ethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)ethanesulfonamide hydrochloride
• Synonyms: N-(2-aminoethyl)ethane-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD16547622
• PubChem SID: 164323619
• PubChem CID: 47003087

CALCULATED PROPERTIES

• Acid pKa: 11.806483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5358887
• LogD (pH = 7.4): -3.321497
• Log P: -1.5995601
• Molar Refractivity: 35.7858 cm^3
• Polarizability: 14.991998 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.647

Product Information

• Purity: 95%