3-(piperazine-1-sulfonyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase ID: 484215
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(=O)NC(c2nccs2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCNCC1)NC(c1nccs1)C
• InChI: InChI=1S/C16H20N4O3S2/c1-12(16-18-7-10-24-16)19-15(21)13-3-2-4-14(11-13)25(22,23)20-8-5-17-6-9-20/h2-4,7,10-12,17H,5-6,8-9H2,1H3,(H,19,21)
• InChIKey: CFFQFHLUNHVQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazine-1-sulfonyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(piperazine-1-sulfonyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• Synonyms: 3-(piperazin-1-ylsulfonyl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0716003
• LogD (pH = 7.4): 0.39162028
• Log P: 0.5902133
• Molar Refractivity: 96.3817 cm^3
• Polarizability: 37.725407 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -3.27
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4