N-(2-aminoethyl)-4-methylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 254428
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCN.Cl
• Canonical SMILES: NCCNS(=O)(=O)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C9H14N2O2S.ClH/c1-8-2-4-9(5-3-8)14(12,13)11-7-6-10;/h2-5,11H,6-7,10H2,1H3;1H
• InChIKey: JTBBYHZLENSNRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-methylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-4-methylbenzenesulfonamide hydrochloride
• Synonyms: N-(2-aminoethyl)-4-methylbenzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD09834109
• PubChem SID: 164310338
• PubChem CID: 42943458

CALCULATED PROPERTIES

• Acid pKa: 10.423957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4163642
• LogD (pH = 7.4): -1.2001102
• Log P: 0.3401169
• Molar Refractivity: 56.1036 cm^3
• Polarizability: 22.58075 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.917

Product Information

• Purity: 95%
• Salt Data: HCl