5-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 409910
• Molecular Formular: C17H18N4O2S2
• Molecular Mass: 374.48042
• Monoisotopic Mass: 374.08711784
• SMILES: S(=O)(=O)(N1CCN(Cc2cc3c(nsn3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H18N4O2S2/c22-25(23,15-4-2-1-3-5-15)21-10-8-20(9-11-21)13-14-6-7-16-17(12-14)19-24-18-16/h1-7,12H,8-11,13H2
• InChIKey: CURZOBCULFLRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.502051
• LogD (pH = 7.4): 2.7378387
• Log P: 2.7418504
• Molar Refractivity: 99.1544 cm^3
• Polarizability: 39.661484 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -3.34
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3