3-(1-aminoethyl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 249968
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: S(=O)(=O)(c1cc(C(N)C)ccc1)N.Cl
• Canonical SMILES: CC(c1cccc(c1)S(=O)(=O)N)N.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c1-6(9)7-3-2-4-8(5-7)13(10,11)12;/h2-6H,9H2,1H3,(H2,10,11,12);1H
• InChIKey: NQXMYDVYYNPZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-aminoethyl)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 3-(1-aminoethyl)benzenesulfonamide hydrochloride
• Synonyms: 3-(1-aminoethyl)benzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD07330006
• PubChem SID: 164305878
• PubChem CID: 16232235

CALCULATED PROPERTIES

• Acid pKa: 10.219602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8082492
• LogD (pH = 7.4): -1.5714811
• Log P: -0.118405335
• Molar Refractivity: 51.1081 cm^3
• Polarizability: 20.814709 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): -0.434

Product Information

• Purity: 95%
• Salt Data: HCl