N-[3-(4-chlorophenyl)propyl]-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase ID: 585599
• Molecular Formular: C14H18ClNO3S
• Molecular Mass: 315.81562
• Monoisotopic Mass: 315.06959212
• SMILES: S1(=O)(=O)CC(C(=O)NCCCc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H18ClNO3S/c15-13-5-3-11(4-6-13)2-1-8-16-14(17)12-7-9-20(18,19)10-12/h3-6,12H,1-2,7-10H2,(H,16,17)
• InChIKey: PXGJROYHLKZYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chlorophenyl)propyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC Traditional name: N-[3-(4-chlorophenyl)propyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• Synonyms: N-[3-(4-chlorophenyl)propyl]tetrahydrothiophene-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2663372
• LogD (pH = 7.4): 1.2663373
• Log P: 1.2663373
• Molar Refractivity: 79.4862 cm^3
• Polarizability: 31.62575 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.06
• LOG S: -2.41
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5