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

• ChemBase ID: 92757
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)C(c1cccnc1)CN
• Canonical SMILES: NCC(S(=O)(=O)c1ccc(cc1)Cl)c1cccnc1
• InChI: InChI=1S/C13H13ClN2O2S/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: JDPGWQKNSSUSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08165828
• PubChem SID: 162079455
• PubChem CID: 16642166

CALCULATED PROPERTIES

• Acid pKa: 15.234393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76265776
• LogD (pH = 7.4): 0.9261938
• Log P: 1.4915614
• Molar Refractivity: 74.5693 cm^3
• Polarizability: 30.251755 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true