Metabolite dihydro-ziprasidone-sulfone

Name
dihydro-ziprasidone-sulfone
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 446.95
Monoisotopic: 446.1179395
Chemical Formula
C21H23ClN4O3S
InChI Key
ZIHDKWMBAAMZOY-UHFFFAOYSA-N
InChI
InChI=1S/C21H23ClN4O3S/c22-17-13-18-15(12-20(27)24-18)11-14(17)5-6-25-7-9-26(10-8-25)21(28)16-3-1-2-4-19(16)30(23)29/h1-4,11,13H,5-10,12,23H2,(H,24,27)
IUPAC Name
2-{4-[2-(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)ethyl]piperazine-1-carbonyl}benzene-1-sulfinamide
SMILES
NS(=O)C1=CC=CC=C1C(=O)N1CCN(CCC2=C(Cl)C=C3NC(=O)CC3=C2)CC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0001900000-45188de8c75b3703209d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2209000000-1b5fe7972ce2757126f4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0100900000-ea0e7e3092ff455f9035
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9003100000-ba3a2ad56f1ec8e27dc0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9010000000-4ee97f9cb189d3af8d10
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aov-0936600000-dacda667021bcad0213f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.0147
predicted
DeepCCS 1.0 (2019)
[M+H]+196.37267
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.06097
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.627 mg/mLALOGPS
logP2.12ALOGPS
logP1.22Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)12.18Chemaxon
pKa (Strongest Basic)6.16Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area95.74 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity121.36 m3·mol-1Chemaxon
Polarizability46.79 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon