4-[5-(aminomethyl)furan-2-yl]benzene-1-sulfonamide hydrochloride

• ChemBase ID: 255646
• Molecular Formular: C11H13ClN2O3S
• Molecular Mass: 288.75052
• Monoisotopic Mass: 288.03354097
• SMILES: S(=O)(=O)(c1ccc(c2oc(cc2)CN)cc1)N.Cl
• Canonical SMILES: NCc1ccc(o1)c1ccc(cc1)S(=O)(=O)N.Cl
• InChI: InChI=1S/C11H12N2O3S.ClH/c12-7-9-3-6-11(16-9)8-1-4-10(5-2-8)17(13,14)15;/h1-6H,7,12H2,(H2,13,14,15);1H
• InChIKey: AJXNKSKYWVYKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(aminomethyl)furan-2-yl]benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-[5-(aminomethyl)furan-2-yl]benzenesulfonamide hydrochloride
• Synonyms: 4-[5-(aminomethyl)-2-furyl]benzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD09971627
• PubChem SID: 164311556
• PubChem CID: 43810587

CALCULATED PROPERTIES

• Acid pKa: 10.031598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1084032
• LogD (pH = 7.4): -0.41859302
• Log P: 0.25071082
• Molar Refractivity: 64.0939 cm^3
• Polarizability: 26.780535 Å^3
• Polar Surface Area: 99.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.531

Product Information

• Purity: 95%