3-[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)sulfamoyl]-N-(pentan-3-yl)benzamide

• ChemBase ID: 626236
• Molecular Formular: C16H22N2O5S2
• Molecular Mass: 386.48628
• Monoisotopic Mass: 386.09701381
• SMILES: S(=O)(=O)(NC1CS(=O)(=O)C=C1)c1cc(C(=O)NC(CC)CC)ccc1
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)S(=O)(=O)NC1C=CS(=O)(=O)C1)CC
• InChI: InChI=1S/C16H22N2O5S2/c1-3-13(4-2)17-16(19)12-6-5-7-15(10-12)25(22,23)18-14-8-9-24(20,21)11-14/h5-10,13-14,18H,3-4,11H2,1-2H3,(H,17,19)
• InChIKey: PLXSONLVAIZJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)sulfamoyl]-N-(pentan-3-yl)benzamide
• IUPAC Traditional name: 3-[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)sulfamoyl]-N-(pentan-3-yl)benzamide
• Synonyms: 3-{[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]sulfonyl}-N-(1-ethylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.856792
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.79192805
• LogD (pH = 7.4): 0.79060376
• Log P: 0.79194516
• Molar Refractivity: 95.7642 cm^3
• Polarizability: 38.29763 Å^3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -3.02
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 6