N-[2-(1-ethylpiperidin-3-yl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide

• ChemBase ID: 770957
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: c1(S(=O)(=O)NCCC2CN(CCC2)CC)c2c(non2)ccc1
• Canonical SMILES: CCN1CCCC(C1)CCNS(=O)(=O)c1cccc2c1non2
• InChI: InChI=1S/C15H22N4O3S/c1-2-19-10-4-5-12(11-19)8-9-16-23(20,21)14-7-3-6-13-15(14)18-22-17-13/h3,6-7,12,16H,2,4-5,8-11H2,1H3
• InChIKey: MXZHWKQRPLLEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethylpiperidin-3-yl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
• IUPAC Traditional name: N-[2-(1-ethylpiperidin-3-yl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
• Synonyms: N-[2-(1-ethylpiperidin-3-yl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.63251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7202178
• LogD (pH = 7.4): -0.10431074
• Log P: 0.88563067
• Molar Refractivity: 88.8081 cm^3
• Polarizability: 35.643883 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.21
• LOG S: -2.55
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5