2-(4-fluoro-3-methylbenzenesulfonyl)-2-(pyridin-3-yl)ethan-1-amine

• ChemBase ID: 99638
• Molecular Formular: C14H15FN2O2S
• Molecular Mass: 294.3445032
• Monoisotopic Mass: 294.08382695
• SMILES: S(=O)(=O)(c1ccc(c(c1)C)F)C(c1cccnc1)CN
• Canonical SMILES: NCC(S(=O)(=O)c1ccc(c(c1)C)F)c1cccnc1
• InChI: InChI=1S/C14H15FN2O2S/c1-10-7-12(4-5-13(10)15)20(18,19)14(8-16)11-3-2-6-17-9-11/h2-7,9,14H,8,16H2,1H3
• InChIKey: ORNYWTMBOKCFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09261774
• PubChem SID: 162085901
• PubChem CID: 16642500

CALCULATED PROPERTIES

• Acid pKa: 15.303095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7105791
• LogD (pH = 7.4): 0.97827244
• Log P: 1.54364
• Molar Refractivity: 75.0221 cm^3
• Polarizability: 29.80983 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic