N'-(2,5-dimethylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanediamide

• ChemBase ID: 341171
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(N(CCNC(=O)CC(=O)Nc1c(ccc(c1)C)C)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H23N3O4S/c1-11-5-6-12(2)13(9-11)17-15(20)10-14(19)16-7-8-18(3)23(4,21)22/h5-6,9H,7-8,10H2,1-4H3,(H,16,19)(H,17,20)
• InChIKey: ATAVBIIQHPBZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,5-dimethylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanediamide
• IUPAC Traditional name: N'-(2,5-dimethylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanediamide
• Synonyms: N-(2,5-dimethylphenyl)-N'-{2-[methyl(methylsulfonyl)amino]ethyl}malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.183778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28733853
• LogD (pH = 7.4): 0.28733784
• Log P: 0.28733853
• Molar Refractivity: 89.9577 cm^3
• Polarizability: 34.52691 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.32
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6