N-cyclohexyl-2-{[2-(methylsulfamoyl)ethyl]amino}butanamide

• ChemBase ID: 731876
• Molecular Formular: C13H27N3O3S
• Molecular Mass: 305.43678
• Monoisotopic Mass: 305.17731274
• SMILES: S(=O)(=O)(CCNC(C(=O)NC1CCCCC1)CC)NC
• Canonical SMILES: CCC(C(=O)NC1CCCCC1)NCCS(=O)(=O)NC
• InChI: InChI=1S/C13H27N3O3S/c1-3-12(15-9-10-20(18,19)14-2)13(17)16-11-7-5-4-6-8-11/h11-12,14-15H,3-10H2,1-2H3,(H,16,17)
• InChIKey: DKQBILWXEAIURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-{[2-(methylsulfamoyl)ethyl]amino}butanamide
• IUPAC Traditional name: N-cyclohexyl-2-{[2-(methylsulfamoyl)ethyl]amino}butanamide
• Synonyms: N-cyclohexyl-2-({2-[(methylamino)sulfonyl]ethyl}amino)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684295
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8741522
• LogD (pH = 7.4): -0.19339666
• Log P: 0.2614863
• Molar Refractivity: 78.6474 cm^3
• Polarizability: 32.026817 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -2.5
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7