3-methanesulfonamido-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase ID: 691095
• Molecular Formular: C15H19N3O3S2
• Molecular Mass: 353.45966
• Monoisotopic Mass: 353.08678348
• SMILES: S(=O)(=O)(NCCC(=O)N(Cc1nc(sc1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)CCNS(=O)(=O)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C15H19N3O3S2/c1-18(14(19)8-9-16-23(2,20)21)10-13-11-22-15(17-13)12-6-4-3-5-7-12/h3-7,11,16H,8-10H2,1-2H3
• InChIKey: ZPHNQVPHPULEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamido-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-methanesulfonamido-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• Synonyms: N~1~-methyl-N~3~-(methylsulfonyl)-N~1~-[(2-phenyl-1,3-thiazol-4-yl)methyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.218011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53323156
• LogD (pH = 7.4): 0.5332803
• Log P: 0.53334016
• Molar Refractivity: 99.7636 cm^3
• Polarizability: 35.980747 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.79