N-(2-aminoethyl)benzenesulfonamide hydrochloride

• ChemBase ID: 254454
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: S(=O)(=O)(c1ccccc1)NCCN.Cl
• Canonical SMILES: NCCNS(=O)(=O)c1ccccc1.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c9-6-7-10-13(11,12)8-4-2-1-3-5-8;/h1-5,10H,6-7,9H2;1H
• InChIKey: UMNPKLARCNEUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)benzenesulfonamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)benzenesulfonamide hydrochloride
• Synonyms: N-(2-aminoethyl)benzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD09834110
• PubChem SID: 164310364
• PubChem CID: 18507638

CALCULATED PROPERTIES

• Acid pKa: 10.220141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.929363
• LogD (pH = 7.4): -1.7117804
• Log P: -0.23371886
• Molar Refractivity: 51.0624 cm^3
• Polarizability: 20.819624 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.418

Product Information

• Purity: 95%
• Salt Data: HCl