N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 581366
• Molecular Formular: C16H22N2O3S2
• Molecular Mass: 354.48748
• Monoisotopic Mass: 354.10718457
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)C2=CCCC2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N2O3S2/c19-16(14-6-1-2-7-14)18-9-3-5-13(12-18)11-17-23(20,21)15-8-4-10-22-15/h4,6,8,10,13,17H,1-3,5,7,9,11-12H2
• InChIKey: OZUBAMHUMFTMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-{[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]methyl}-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0243742
• LogD (pH = 7.4): 2.0095327
• Log P: 2.0245697
• Molar Refractivity: 91.2969 cm^3
• Polarizability: 35.943607 Å^3
• Polar Surface Area: 66.48 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: 2.4
• LOG S: -4.21
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4