N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-methanesulfonamidopropanamide

• ChemBase ID: 858862
• Molecular Formular: C14H28N2O3S2
• Molecular Mass: 336.51372
• Monoisotopic Mass: 336.15413477
• SMILES: S(=O)(=O)(NC(C(=O)N(C1CCCCC1)CCSCC)C)C
• Canonical SMILES: CCSCCN(C(=O)C(NS(=O)(=O)C)C)C1CCCCC1
• InChI: InChI=1S/C14H28N2O3S2/c1-4-20-11-10-16(13-8-6-5-7-9-13)14(17)12(2)15-21(3,18)19/h12-13,15H,4-11H2,1-3H3
• InChIKey: KVAWDXIAPMNVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-methanesulfonamidopropanamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-methanesulfonamidopropanamide
• Synonyms: N-cyclohexyl-N-[2-(ethylthio)ethyl]-2-[(methylsulfonyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.138418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2202444
• LogD (pH = 7.4): 1.2195513
• Log P: 1.2202532
• Molar Refractivity: 88.0956 cm^3
• Polarizability: 35.39782 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.2
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7