N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase ID: 479940
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(N(CC(=O)NCc1n(ccn1)CC)c1cc(ccc1)C)C
• Canonical SMILES: CCn1ccnc1CNC(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C16H22N4O3S/c1-4-19-9-8-17-15(19)11-18-16(21)12-20(24(3,22)23)14-7-5-6-13(2)10-14/h5-10H,4,11-12H2,1-3H3,(H,18,21)
• InChIKey: JHOQXMKNFDIYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[(3-methylphenyl)(methylsulfonyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29969877
• LogD (pH = 7.4): 0.22096919
• Log P: 0.23785278
• Molar Refractivity: 92.0223 cm^3
• Polarizability: 36.01611 Å^3
• Polar Surface Area: 84.3 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: 1.11
• LOG S: -2.7
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6