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

• ChemBase ID: 776204
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(=O)NCCc2nccs2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCNCC1)NCCc1nccs1
• InChI: InChI=1S/C16H20N4O3S2/c21-16(19-5-4-15-18-8-11-24-15)13-2-1-3-14(12-13)25(22,23)20-9-6-17-7-10-20/h1-3,8,11-12,17H,4-7,9-10H2,(H,19,21)
• InChIKey: JBIZUFGQNGKTFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -3.12

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.0058565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4035673
• LogD (pH = 7.4): 0.059866104
• Log P: 0.2584618
• Molar Refractivity: 96.5872 cm^3
• Polarizability: 37.725292 Å^3
• Polar Surface Area: 91.4 Å^2