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

• ChemBase ID: 92919
• Molecular Formular: C13H15NO4S
• Molecular Mass: 281.3275
• Monoisotopic Mass: 281.07217897
• SMILES: o1c(ccc1)C(S(=O)(=O)c1ccc(cc1)OC)CN
• Canonical SMILES: NCC(S(=O)(=O)c1ccc(cc1)OC)c1ccco1
• InChI: InChI=1S/C13H15NO4S/c1-17-10-4-6-11(7-5-10)19(15,16)13(9-14)12-3-2-8-18-12/h2-8,13H,9,14H2,1H3
• InChIKey: JPOTVNMYTULOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08165818
• PubChem SID: 162079617
• PubChem CID: 16641338

CALCULATED PROPERTIES

• Acid pKa: 14.050885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0986533
• LogD (pH = 7.4): 0.5597547
• Log P: 1.0077646
• Molar Refractivity: 70.7755 cm^3
• Polarizability: 28.673203 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true