2-(furan-2-yl)-2-(4-methylbenzenesulfonyl)ethan-1-amine

• ChemBase ID: 92918
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: o1c(ccc1)C(CN)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: NCC(S(=O)(=O)c1ccc(cc1)C)c1ccco1
• InChI: InChI=1S/C13H15NO3S/c1-10-4-6-11(7-5-10)18(15,16)13(9-14)12-3-2-8-17-12/h2-8,13H,9,14H2,1H3
• InChIKey: AWZAXZGLXPRXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-(4-methylbenzenesulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(furan-2-yl)-2-(4-methylbenzenesulfonyl)ethanamine
• Synonyms: 2-(2-Furyl)-2-[(4-methylphenyl)sulphonyl]ethylamine

Database IDs

• MDL Number: MFCD08143686
• PubChem SID: 162079616
• PubChem CID: 16641347

CALCULATED PROPERTIES

• Acid pKa: 13.598858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42756066
• LogD (pH = 7.4): 1.230847
• Log P: 1.6788572
• Molar Refractivity: 69.3535 cm^3
• Polarizability: 27.899185 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true