N-cyclopropyl-3-[({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)sulfamoyl]benzamide

• ChemBase ID: 719428
• Molecular Formular: C15H18N4O4S2
• Molecular Mass: 382.45782
• Monoisotopic Mass: 382.07694708
• SMILES: S(=O)(=O)(NCc1nc(no1)CSC)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: CSCc1noc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C15H18N4O4S2/c1-24-9-13-18-14(23-19-13)8-16-25(21,22)12-4-2-3-10(7-12)15(20)17-11-5-6-11/h2-4,7,11,16H,5-6,8-9H2,1H3,(H,17,20)
• InChIKey: ALYSYLLREPADAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8574705
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.104579
• LogD (pH = 7.4): 1.103215
• Log P: 1.1045965
• Molar Refractivity: 95.9592 cm^3
• Polarizability: 36.6508 Å^3
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.72
• LOG S: -2.6
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 7