Metabolite Perphenazine sulfoxide
- Name
- Perphenazine sulfoxide
- Description
- Not Available
- Structure
Structure for Perphenazine sulfoxide
- Synonyms
- Not Available
- UNII
- 5S6Q9MQ62M
- CAS number
- Not Available
- Weight
- Average: 419.97
Monoisotopic: 419.143426 - Chemical Formula
- C21H26ClN3O2S
- InChI Key
- WXJXTMQMAOYROI-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H26ClN3O2S/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)28(21)27)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
- IUPAC Name
- 2-chloro-10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-5lambda4-phenothiazin-5-one
- SMILES
- [H]OC([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])N2C3=C([H])C([H])=C([H])C([H])=C3S(=O)C3=C2C([H])=C(Cl)C([H])=C3[H])C([H])([H])C1([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.07945 predictedDeepCCS 1.0 (2019) [M+H]+ 195.80316 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.13213 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 74312
- Predicted Properties
Property Value Source Water Solubility 1.02 mg/mL ALOGPS logP 1.66 ALOGPS logP 2.32 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 15.59 Chemaxon pKa (Strongest Basic) 7.76 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 47.02 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 117.47 m3·mol-1 Chemaxon Polarizability 45.53 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon