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

• ChemBase ID: 505737
• Molecular Formular: C14H18N4O3S2
• Molecular Mass: 354.44772
• Monoisotopic Mass: 354.08203246
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)CCNS(=O)(=O)C
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)CCNS(=O)(=O)C
• InChI: InChI=1S/C14H18N4O3S2/c1-10-5-3-4-6-11(10)9-13-17-18-14(22-13)16-12(19)7-8-15-23(2,20)21/h3-6,15H,7-9H2,1-2H3,(H,16,18,19)
• InChIKey: DZDPLWHPRGJHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -3.09

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.354935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7678401
• LogD (pH = 7.4): 0.76739323
• Log P: 0.7678465
• Molar Refractivity: 91.0332 cm^3
• Polarizability: 34.354733 Å^3
• Polar Surface Area: 101.05 Å^2