2-methanesulfonyl-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase ID: 562927
• Molecular Formular: C13H15N3O3S2
• Molecular Mass: 325.4065
• Monoisotopic Mass: 325.05548336
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)CS(=O)(=O)C
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C13H15N3O3S2/c1-9-5-3-4-6-10(9)7-12-15-16-13(20-12)14-11(17)8-21(2,18)19/h3-6H,7-8H2,1-2H3,(H,14,16,17)
• InChIKey: MHQPRQYIXXMVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC Traditional name: 2-methanesulfonyl-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• Synonyms: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.997907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.997865
• LogD (pH = 7.4): 0.98722166
• Log P: 0.9980031
• Molar Refractivity: 83.6542 cm^3
• Polarizability: 31.368866 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -3.31
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 5