2-amino-N-benzylethane-1-sulfonamide hydrochloride

• ChemBase ID: 258556
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: S(=O)(=O)(NCc1ccccc1)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)NCc1ccccc1.Cl
• InChI: InChI=1S/C9H14N2O2S.ClH/c10-6-7-14(12,13)11-8-9-4-2-1-3-5-9;/h1-5,11H,6-8,10H2;1H
• InChIKey: ATHVBZLKMVVUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzylethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-benzylethanesulfonamide hydrochloride
• Synonyms: 2-amino-N-benzylethanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11780987
• PubChem SID: 164314466
• PubChem CID: 21435852

CALCULATED PROPERTIES

• Acid pKa: 11.034022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9206705
• LogD (pH = 7.4): -1.3142815
• Log P: -0.23189493
• Molar Refractivity: 55.6498 cm^3
• Polarizability: 22.69106 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 0.474

Product Information

• Purity: 95%