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

• ChemBase ID: 255165
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)NC.Cl
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)NC.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c1-10-13(11,12)8-4-2-7(6-9)3-5-8;/h2-5,10H,6,9H2,1H3;1H
• InChIKey: QQHWXYMYQDJZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971463
• PubChem SID: 164311075
• PubChem CID: 43810548

CALCULATED PROPERTIES

• Acid pKa: 10.230845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0324864
• LogD (pH = 7.4): -1.9254152
• Log P: -0.33226955
• Molar Refractivity: 51.586 cm^3
• Polarizability: 20.814922 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.127

Product Information

• Purity: 95%