3-fluoro-N-(piperidin-3-yl)benzene-1-sulfonamide

• ChemBase ID: 270921
• Molecular Formular: C11H15FN2O2S
• Molecular Mass: 258.3124032
• Monoisotopic Mass: 258.08382695
• SMILES: S(=O)(=O)(NC1CNCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)NC1CCCNC1
• InChI: InChI=1S/C11H15FN2O2S/c12-9-3-1-5-11(7-9)17(15,16)14-10-4-2-6-13-8-10/h1,3,5,7,10,13-14H,2,4,6,8H2
• InChIKey: GNENRVSFKFTRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-(piperidin-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-N-(piperidin-3-yl)benzenesulfonamide
• Synonyms: 3-fluoro-N-(piperidin-3-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09802591
• PubChem SID: 164326831
• PubChem CID: 20117109

CALCULATED PROPERTIES

• Acid pKa: 9.492444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9778531
• LogD (pH = 7.4): -0.49058172
• Log P: 0.6437686
• Molar Refractivity: 63.2646 cm^3
• Polarizability: 25.32401 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.788

Product Information

• Purity: 95%