N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 391052
• Molecular Formular: C19H24N2O2S2
• Molecular Mass: 376.53606
• Monoisotopic Mass: 376.12792002
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=S(=O)(c1cccs1)NCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2O2S2/c22-25(23,19-8-4-10-24-19)20-13-15-5-3-9-21(14-15)18-11-16-6-1-2-7-17(16)12-18/h1-2,4,6-8,10,15,18,20H,3,5,9,11-14H2
• InChIKey: DHWARMUQMMIYMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.021658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37359586
• LogD (pH = 7.4): 2.0705123
• Log P: 2.8987145
• Molar Refractivity: 101.896 cm^3
• Polarizability: 40.36565 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -4.07
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4