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

• ChemBase ID: 92925
• Molecular Formular: C13H15NO3S2
• Molecular Mass: 297.3931
• Monoisotopic Mass: 297.04933535
• SMILES: s1c(ccc1)C(S(=O)(=O)c1ccc(cc1)OC)CN
• Canonical SMILES: NCC(S(=O)(=O)c1ccc(cc1)OC)c1cccs1
• InChI: InChI=1S/C13H15NO3S2/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: AYXOAFBZZUYLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonyl)-2-(thiophen-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methoxybenzenesulfonyl)-2-(thiophen-2-yl)ethanamine
• Synonyms: 2-[(4-Methoxyphenyl)sulphonyl]-2-(2-thienyl)ethylamine

Database IDs

• MDL Number: MFCD08165824
• PubChem SID: 162079623
• PubChem CID: 16641342

CALCULATED PROPERTIES

• Acid pKa: 15.11157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32069087
• LogD (pH = 7.4): 1.3550373
• Log P: 1.8603992
• Molar Refractivity: 75.2745 cm^3
• Polarizability: 30.455896 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true