N-[2-(dimethylamino)ethyl]-4-methanesulfonyl-N-[(2-methylphenyl)methyl]benzamide

• ChemBase ID: 853260
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2c(C)cccc2)CCN(C)C)cc1)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc(cc1)S(=O)(=O)C)Cc1ccccc1C)C
• InChI: InChI=1S/C20H26N2O3S/c1-16-7-5-6-8-18(16)15-22(14-13-21(2)3)20(23)17-9-11-19(12-10-17)26(4,24)25/h5-12H,13-15H2,1-4H3
• InChIKey: MYZVUTMNVVJUCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-4-methanesulfonyl-N-[(2-methylphenyl)methyl]benzamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-methanesulfonyl-N-[(2-methylphenyl)methyl]benzamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-(2-methylbenzyl)-4-(methylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.669582
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79732823
• LogD (pH = 7.4): 2.2033873
• Log P: 2.3680859
• Molar Refractivity: 106.6063 cm^3
• Polarizability: 41.22546 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -4.09
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 7