2-(benzenesulfonyl)-2-(pyridin-3-yl)ethan-1-amine

• ChemBase ID: 92744
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: n1cccc(c1)C(S(=O)(=O)c1ccccc1)CN
• Canonical SMILES: NCC(S(=O)(=O)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C13H14N2O2S/c14-9-13(11-5-4-8-15-10-11)18(16,17)12-6-2-1-3-7-12/h1-8,10,13H,9,14H2
• InChIKey: PPXANUXCMGIIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)-2-(pyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(benzenesulfonyl)-2-(pyridin-3-yl)ethanamine
• Synonyms: 2-(Phenylsulphonyl)-2-pyridin-3-ylethylamine; 3-[2-Amino-1-(phenylsulphonyl)ethyl]pyridine

Database IDs

• MDL Number: MFCD08165826
• PubChem SID: 162079442
• PubChem CID: 16642164

CALCULATED PROPERTIES

• Acid pKa: 15.34421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3667024
• LogD (pH = 7.4): 0.32214907
• Log P: 0.88751674
• Molar Refractivity: 69.7645 cm^3
• Polarizability: 28.3622 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true