Metabolite Ziprasidone Sulfone
- Name
- Ziprasidone Sulfone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 6BZX6ST0LP
- CAS number
- Not Available
- Weight
- Average: 444.93
Monoisotopic: 444.1022894 - Chemical Formula
- C21H21ClN4O3S
- InChI Key
- ZVNYBRYFGRKHFN-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H21ClN4O3S/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)30(28,29)24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
- IUPAC Name
- 3-{4-[2-(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl}-1lambda6,2-benzothiazole-1,1-dione
- SMILES
- ClC1=C(CCN2CCN(CC2)C2=NS(=O)(=O)C3=CC=CC=C23)C=C2CC(=O)NC2=C1
- Reactions
- Ziprasidone Ziprasidone Sulfoxide
- Ziprasidone Sulfoxide Ziprasidone Sulfone
- Ziprasidone Ziprasidone Sulfoxide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.99948 predictedDeepCCS 1.0 (2019) [M+H]+ 195.35747 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.72234 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8065366
- ZINC
- ZINC000034013026
- Predicted Properties
Property Value Source Water Solubility 0.0735 mg/mL ALOGPS logP 2.36 ALOGPS logP 2.17 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 12.21 Chemaxon pKa (Strongest Basic) 6.09 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 82.08 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 118.19 m3·mol-1 Chemaxon Polarizability 46.13 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon