4-(aminomethyl)-N-ethylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 239153
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)NCC.Cl
• Canonical SMILES: CCNS(=O)(=O)c1ccc(cc1)CN.Cl
• InChI: InChI=1S/C9H14N2O2S.ClH/c1-2-11-14(12,13)9-5-3-8(7-10)4-6-9;/h3-6,11H,2,7,10H2,1H3;1H
• InChIKey: FUUDOHMYMNKRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-ethylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-ethylbenzenesulfonamide hydrochloride
• Synonyms: 4-(aminomethyl)-N-ethylbenzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD16301456
• PubChem SID: 164295063
• PubChem CID: 71683743

CALCULATED PROPERTIES

• Acid pKa: 10.222527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6756184
• LogD (pH = 7.4): -1.5682561
• Log P: 0.021572739
• Molar Refractivity: 56.3346 cm^3
• Polarizability: 22.651552 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 0.402

Product Information

• Purity: 95%