2-(4-fluorobenzenesulfonyl)-2-(pyridin-3-yl)ethan-1-amine

• ChemBase ID: 99637
• Molecular Formular: C13H13FN2O2S
• Molecular Mass: 280.3179232
• Monoisotopic Mass: 280.06817689
• SMILES: S(=O)(=O)(c1ccc(cc1)F)C(c1cccnc1)CN
• Canonical SMILES: NCC(S(=O)(=O)c1ccc(cc1)F)c1cccnc1
• InChI: InChI=1S/C13H13FN2O2S/c14-11-3-5-12(6-4-11)19(17,18)13(8-15)10-2-1-7-16-9-10/h1-7,9,13H,8,15H2
• InChIKey: BANHAGSXTBSCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonyl)-2-(pyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonyl)-2-(pyridin-3-yl)ethanamine
• Synonyms: 2-[(4-Fluorophenyl)sulphonyl]-2-pyridin-3-ylethylamine; 3-{2-Amino-1-[(4-fluorophenyl)sulphonyl]ethyl}pyridine

Database IDs

• MDL Number: MFCD08165827
• PubChem SID: 162085900
• PubChem CID: 16642165

CALCULATED PROPERTIES

• Acid pKa: 15.20534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2240006
• LogD (pH = 7.4): 0.464851
• Log P: 1.0302187
• Molar Refractivity: 69.9809 cm^3
• Polarizability: 28.049301 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic