4-fluoro-N-(piperidin-4-yl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 256751
• Molecular Formular: C11H16ClFN2O2S
• Molecular Mass: 294.7733432
• Monoisotopic Mass: 294.06050466
• SMILES: S(=O)(=O)(NC1CCNCC1)c1ccc(cc1)F.Cl
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)NC1CCNCC1.Cl
• InChI: InChI=1S/C11H15FN2O2S.ClH/c12-9-1-3-11(4-2-9)17(15,16)14-10-5-7-13-8-6-10;/h1-4,10,13-14H,5-8H2;1H
• InChIKey: MIAAVUWAJRUXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(piperidin-4-yl)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-fluoro-N-(piperidin-4-yl)benzenesulfonamide hydrochloride
• Synonyms: 4-fluoro-N-piperidin-4-ylbenzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11099466
• PubChem SID: 164312661
• PubChem CID: 43810660

CALCULATED PROPERTIES

• Acid pKa: 9.564412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6273444
• LogD (pH = 7.4): -1.8946093
• Log P: -0.036455143
• Molar Refractivity: 63.4854 cm^3
• Polarizability: 25.323278 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%