N-(furan-3-ylmethyl)-3-(piperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 857600
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCCC2)ccc1)NCc1cocc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cocc1)N1CCCCC1
• InChI: InChI=1S/C17H20N2O4S/c20-17(19-8-2-1-3-9-19)15-5-4-6-16(11-15)24(21,22)18-12-14-7-10-23-13-14/h4-7,10-11,13,18H,1-3,8-9,12H2
• InChIKey: BZMXBEMHKGRNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)-3-(piperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(furan-3-ylmethyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-(3-furylmethyl)-3-(piperidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8160132
• LogD (pH = 7.4): 1.8147193
• Log P: 1.8160298
• Molar Refractivity: 91.2524 cm^3
• Polarizability: 35.255157 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -3.05
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4