5-(aminomethyl)-N-methylthiophene-2-sulfonamide hydrochloride

• ChemBase ID: 252503
• Molecular Formular: C6H11ClN2O2S2
• Molecular Mass: 242.74674
• Monoisotopic Mass: 241.99504728
• SMILES: S(=O)(=O)(c1sc(cc1)CN)NC.Cl
• Canonical SMILES: NCc1ccc(s1)S(=O)(=O)NC.Cl
• InChI: InChI=1S/C6H10N2O2S2.ClH/c1-8-12(9,10)6-3-2-5(4-7)11-6;/h2-3,8H,4,7H2,1H3;1H
• InChIKey: SYWOGNVIUKDKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-N-methylthiophene-2-sulfonamide hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-N-methylthiophene-2-sulfonamide hydrochloride
• Synonyms: 5-(aminomethyl)-N-methylthiophene-2-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD08457596
• PubChem SID: 164308413
• PubChem CID: 16340559

CALCULATED PROPERTIES

• Acid pKa: 8.835313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3678288
• LogD (pH = 7.4): -0.6899621
• Log P: -0.34522125
• Molar Refractivity: 47.6358 cm^3
• Polarizability: 19.575905 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.212

Product Information

• Purity: 95%
• Salt Data: HCl