2-(pyridin-3-yl)-2-(thiophene-2-sulfonyl)ethan-1-amine

• ChemBase ID: 92745
• Molecular Formular: C11H12N2O2S2
• Molecular Mass: 268.35518
• Monoisotopic Mass: 268.03401963
• SMILES: s1c(ccc1)S(=O)(=O)C(c1cnccc1)CN
• Canonical SMILES: NCC(S(=O)(=O)c1cccs1)c1cccnc1
• InChI: InChI=1S/C11H12N2O2S2/c12-7-10(9-3-1-5-13-8-9)17(14,15)11-4-2-6-16-11/h1-6,8,10H,7,12H2
• InChIKey: COILNLCMPPWTPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-2-(thiophene-2-sulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(pyridin-3-yl)-2-(thiophene-2-sulfonyl)ethanamine
• Synonyms: 2-Pyridin-3-yl-2-(2-thienylsulphonyl)ethylamine; 3-[2-Amino-1-(2-thienylsulphonyl)ethyl]pyridine

Database IDs

• MDL Number: MFCD08165825
• PubChem SID: 162079443
• PubChem CID: 16642163

CALCULATED PROPERTIES

• Acid pKa: 14.86519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4194427
• LogD (pH = 7.4): 0.26930475
• Log P: 0.8339547
• Molar Refractivity: 66.0302 cm^3
• Polarizability: 27.073973 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true