N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 787655
• Molecular Formular: C18H25N3O3S2
• Molecular Mass: 395.5394
• Monoisotopic Mass: 395.13373368
• SMILES: S(=O)(=O)(N(CC(=O)N(Cc1nc(sc1)C(C)C)C)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)N(S(=O)(=O)C)CC(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H25N3O3S2/c1-13(2)18-19-15(12-25-18)10-20(4)17(22)11-21(26(5,23)24)16-8-6-7-14(3)9-16/h6-9,12-13H,10-11H2,1-5H3
• InChIKey: FXCLFEJXSUEGBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[(3-methylphenyl)(methylsulfonyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.857951
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0326054
• LogD (pH = 7.4): 2.0331924
• Log P: 2.0332
• Molar Refractivity: 103.3202 cm^3
• Polarizability: 40.662296 Å^3
• Polar Surface Area: 70.58 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -4.44
• Polar Surface Area: 70.58 Å^2