4-(aminomethyl)-N-(2-methoxyethyl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 259139
• Molecular Formular: C10H17ClN2O3S
• Molecular Mass: 280.77158
• Monoisotopic Mass: 280.06484109
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)NCCOC.Cl
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)NCCOC.Cl
• InChI: InChI=1S/C10H16N2O3S.ClH/c1-15-7-6-12-16(13,14)10-4-2-9(8-11)3-5-10;/h2-5,12H,6-8,11H2,1H3;1H
• InChIKey: CSMJKGSZZXGGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-(2-methoxyethyl)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide hydrochloride
• Synonyms: 4-(aminomethyl)-N-(2-methoxyethyl)benzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11857957
• PubChem SID: 164315049
• PubChem CID: 42941918

CALCULATED PROPERTIES

• Acid pKa: 10.215397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.079355
• LogD (pH = 7.4): -1.9717673
• Log P: -0.38479194
• Molar Refractivity: 62.6295 cm^3
• Polarizability: 25.20329 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -0.081

Product Information

• Purity: 95%