N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-4-sulfamoylbenzamide

• ChemBase ID: 451269
• Molecular Formular: C13H13N5O3S2
• Molecular Mass: 351.40402
• Monoisotopic Mass: 351.0459813
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H13N5O3S2/c1-8-17-18-7-10(16-13(18)22-8)6-15-12(19)9-2-4-11(5-3-9)23(14,20)21/h2-5,7H,6H2,1H3,(H,15,19)(H2,14,20,21)
• InChIKey: BMLIZXDHLGDFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-4-sulfamoylbenzamide
• IUPAC Traditional name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949052
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3903413
• LogD (pH = 7.4): 0.39094755
• Log P: 0.39205405
• Molar Refractivity: 106.2732 cm^3
• Polarizability: 32.568237 Å^3
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.03
• LOG S: -3.05
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 4