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

• ChemBase ID: 254720
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: S(=O)(=O)(c1c(N)cccc1)NCc1occc1
• Canonical SMILES: Nc1ccccc1S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C11H12N2O3S/c12-10-5-1-2-6-11(10)17(14,15)13-8-9-4-3-7-16-9/h1-7,13H,8,12H2
• InChIKey: CGJSCNSPWZXPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09734906
• PubChem SID: 164310630
• PubChem CID: 16788138

CALCULATED PROPERTIES

• Acid pKa: 10.501055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75871646
• LogD (pH = 7.4): 0.7584414
• Log P: 0.75874645
• Molar Refractivity: 64.8165 cm^3
• Polarizability: 25.081907 Å^3
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.728

Product Information

• Purity: 95%