N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-hydroxy-5-(1H-pyrrol-1-yl)benzamide

• ChemBase ID: 362390
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc(n3cccc3)ccc2O)CC)CC1
• Canonical SMILES: CCN(C(=O)c1cc(ccc1O)n1cccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H20N2O4S/c1-2-19(14-7-10-24(22,23)12-14)17(21)15-11-13(5-6-16(15)20)18-8-3-4-9-18/h3-6,8-9,11,14,20H,2,7,10,12H2,1H3
• InChIKey: NQRVRPSQZCNVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-hydroxy-5-(1H-pyrrol-1-yl)benzamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-hydroxy-5-(pyrrol-1-yl)benzamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-hydroxy-5-(1H-pyrrol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.254093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.716007
• LogD (pH = 7.4): 1.7100849
• Log P: 1.7160832
• Molar Refractivity: 101.9627 cm^3
• Polarizability: 36.256794 Å^3
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -1.77
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 4