N-benzyl-4-cyano-N-(1,1-dioxo-1λ6-thiolan-3-yl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 578005
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: S1(=O)(=O)CC(N(C(=O)c2[nH]cc(c2)C#N)Cc2ccccc2)CC1
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N(C1CCS(=O)(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C17H17N3O3S/c18-9-14-8-16(19-10-14)17(21)20(11-13-4-2-1-3-5-13)15-6-7-24(22,23)12-15/h1-5,8,10,15,19H,6-7,11-12H2
• InChIKey: LBLPDHNJMVFSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-cyano-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-benzyl-4-cyano-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1H-pyrrole-2-carboxamide
• Synonyms: N-benzyl-4-cyano-N-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.139664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6317754
• LogD (pH = 7.4): 0.6317003
• Log P: 0.6317764
• Molar Refractivity: 90.4513 cm^3
• Polarizability: 34.982853 Å^3
• Polar Surface Area: 94.03 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: -0.05
• LOG S: -3.24
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 4