4-[(1R)-1-aminoethyl]-N-(furan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 280704
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: S(=O)(=O)(NCc1occc1)c1ccc(cc1)[C@H](N)C
• Canonical SMILES: C[C@H](c1ccc(cc1)S(=O)(=O)NCc1ccco1)N
• InChI: InChI=1S/C13H16N2O3S/c1-10(14)11-4-6-13(7-5-11)19(16,17)15-9-12-3-2-8-18-12/h2-8,10,15H,9,14H2,1H3/t10-/m1/s1
• InChIKey: PKKYWOHEFHQMMT-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-1-aminoethyl]-N-(furan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(1R)-1-aminoethyl]-N-(furan-2-ylmethyl)benzenesulfonamide
• Synonyms: 4-[(1R)-1-aminoethyl]-N-(2-furylmethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD09863747
• PubChem SID: 180666235
• PubChem CID: 25324379

CALCULATED PROPERTIES

• Acid pKa: 10.239506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.85884
• LogD (pH = 7.4): -0.9279373
• Log P: 0.81627345
• Molar Refractivity: 73.0083 cm^3
• Polarizability: 29.11635 Å^3
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.126

Product Information

• Purity: 95%