4-[(2-hydroxyethyl)sulfamoyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

• ChemBase ID: 624967
• Molecular Formular: C13H16N4O5S
• Molecular Mass: 340.35494
• Monoisotopic Mass: 340.08414063
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nnc(o2)C)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C13H16N4O5S/c1-9-16-17-12(22-9)8-14-13(19)10-2-4-11(5-3-10)23(20,21)15-6-7-18/h2-5,15,18H,6-8H2,1H3,(H,14,19)
• InChIKey: XSJUZPKGSDYWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)sulfamoyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-[(2-hydroxyethyl)sulfamoyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• Synonyms: 4-{[(2-hydroxyethyl)amino]sulfonyl}-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.889331
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9107047
• LogD (pH = 7.4): -1.9119338
• Log P: -1.910689
• Molar Refractivity: 82.6859 cm^3
• Polarizability: 31.26031 Å^3
• Polar Surface Area: 134.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.87
• LOG S: -2.25
• Polar Surface Area: 134.42 Å^2
• Rotatable Bonds: 6