5-{1-[(benzylsulfamoyl)amino]ethyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 396343
• Molecular Formular: C11H15N5O2S2
• Molecular Mass: 313.3991
• Monoisotopic Mass: 313.06671675
• SMILES: c1(sc(nn1)N)C(NS(=O)(=O)NCc1ccccc1)C
• Canonical SMILES: Nc1nnc(s1)C(NS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C11H15N5O2S2/c1-8(10-14-15-11(12)19-10)16-20(17,18)13-7-9-5-3-2-4-6-9/h2-6,8,13,16H,7H2,1H3,(H2,12,15)
• InChIKey: JNBCEZXAAWYXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(benzylsulfamoyl)amino]ethyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{1-[(benzylsulfamoyl)amino]ethyl}-1,3,4-thiadiazol-2-amine
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-benzylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.425307
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.17724736
• LogD (pH = 7.4): 0.17368421
• Log P: 0.17729528
• Molar Refractivity: 79.186 cm^3
• Polarizability: 30.416555 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.76
• LOG S: -2.13
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 4