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

• ChemBase ID: 14156
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: S(=O)(=O)(NCc1occc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C11H12N2O3S/c12-9-3-5-11(6-4-9)17(14,15)13-8-10-2-1-7-16-10/h1-7,13H,8,12H2
• InChIKey: GDZYTNDTKOAWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(furan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(furan-2-ylmethyl)benzenesulfonamide
• Synonyms: 4-Amino-N-furan-2-ylmethyl-benzenesulfonamide

Database IDs

• CAS Number: 5626-92-6
• MDL Number: MFCD02223638
• PubChem SID: 160977463
• PubChem CID: 2056585

CALCULATED PROPERTIES

• Acid pKa: 10.916843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7585508
• LogD (pH = 7.4): 0.758627
• Log P: 0.75874645
• Molar Refractivity: 64.8165 cm^3
• Polarizability: 25.079458 Å^3
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.988

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%