N-(1-cycloheptylpiperidin-3-yl)-1-benzofuran-2-sulfonamide

• ChemBase ID: 641952
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=S(=O)(c1cc2c(o1)cccc2)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H28N2O3S/c23-26(24,20-14-16-8-5-6-12-19(16)25-20)21-17-9-7-13-22(15-17)18-10-3-1-2-4-11-18/h5-6,8,12,14,17-18,21H,1-4,7,9-11,13,15H2
• InChIKey: GTIKHBJUYDSQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-1-benzofuran-2-sulfonamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-1-benzofuran-2-sulfonamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-1-benzofuran-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.867641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0661
• LogD (pH = 7.4): 2.7665942
• Log P: 3.0784383
• Molar Refractivity: 102.0525 cm^3
• Polarizability: 42.160236 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -4.63
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3