4-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 712203
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: S(=O)(=O)(N1CCN(Cc2cn(c(c2)C#N)CC)CC1)c1ccccc1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c1-2-21-15-16(12-17(21)13-19)14-20-8-10-22(11-9-20)25(23,24)18-6-4-3-5-7-18/h3-7,12,15H,2,8-11,14H2,1H3
• InChIKey: BKFBUKQPEAYLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6896238
• LogD (pH = 7.4): 2.0281003
• Log P: 2.0346868
• Molar Refractivity: 98.6752 cm^3
• Polarizability: 38.343853 Å^3
• Polar Surface Area: 69.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -2.91
• Polar Surface Area: 69.34 Å^2
• Rotatable Bonds: 4