4-chloro-N,N-diethyl-3-(2-methanesulfonylacetamido)benzamide

• ChemBase ID: 698540
• Molecular Formular: C14H19ClN2O4S
• Molecular Mass: 346.82966
• Monoisotopic Mass: 346.07540578
• SMILES: S(=O)(=O)(CC(=O)Nc1cc(C(=O)N(CC)CC)ccc1Cl)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)CS(=O)(=O)C)Cl)CC
• InChI: InChI=1S/C14H19ClN2O4S/c1-4-17(5-2)14(19)10-6-7-11(15)12(8-10)16-13(18)9-22(3,20)21/h6-8H,4-5,9H2,1-3H3,(H,16,18)
• InChIKey: REZZRSLLKQKLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-diethyl-3-(2-methanesulfonylacetamido)benzamide
• IUPAC Traditional name: 4-chloro-N,N-diethyl-3-(2-methanesulfonylacetamido)benzamide
• Synonyms: 4-chloro-N,N-diethyl-3-{[(methylsulfonyl)acetyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.148538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68343663
• LogD (pH = 7.4): 0.6758633
• Log P: 0.68353415
• Molar Refractivity: 87.8197 cm^3
• Polarizability: 33.42171 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -4.0
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6