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

• ChemBase ID: 408736
• Molecular Formular: C9H15N3O3S3
• Molecular Mass: 309.4287
• Monoisotopic Mass: 309.02755436
• SMILES: s1c(nnc1C)SCCCNC(=O)CS(=O)(=O)C
• Canonical SMILES: O=C(CS(=O)(=O)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C9H15N3O3S3/c1-7-11-12-9(17-7)16-5-3-4-10-8(13)6-18(2,14)15/h3-6H2,1-2H3,(H,10,13)
• InChIKey: MNNDSXNRROJCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.612232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.981544
• LogD (pH = 7.4): -1.0070263
• Log P: -0.9812067
• Molar Refractivity: 74.0952 cm^3
• Polarizability: 28.69282 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.98
• LOG S: -2.98
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 7