3-(piperazine-1-carbonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 786781
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCNCC2)ccc1)NCCc1nccs1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1nccs1)N1CCNCC1
• InChI: InChI=1S/C16H20N4O3S2/c21-16(20-9-6-17-7-10-20)13-2-1-3-14(12-13)25(22,23)19-5-4-15-18-8-11-24-15/h1-3,8,11-12,17,19H,4-7,9-10H2
• InChIKey: WKKMLGGTQRIEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazine-1-carbonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(piperazine-1-carbonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
• Synonyms: 3-(piperazin-1-ylcarbonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.88397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0156708
• LogD (pH = 7.4): -0.30262575
• Log P: 0.2584618
• Molar Refractivity: 96.5872 cm^3
• Polarizability: 37.725254 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -3.46
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5