3-amino-N-(furan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 229459
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: S(=O)(=O)(NCc1occc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C11H12N2O3S/c12-9-3-1-5-11(7-9)17(14,15)13-8-10-4-2-6-16-10/h1-7,13H,8,12H2
• InChIKey: HGEBFZLOXJIJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(furan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(furan-2-ylmethyl)benzenesulfonamide
• Synonyms: 3-Amino-N-furan-2-ylmethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02699973
• PubChem SID: 164285369
• PubChem CID: 2947746

CALCULATED PROPERTIES

• Acid pKa: 10.2388525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7585193
• LogD (pH = 7.4): 0.7581865
• Log P: 0.75874645
• Molar Refractivity: 64.8165 cm^3
• Polarizability: 25.08027 Å^3
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.988

Product Information

• Purity: 95%