Metabolite S-Methyl-dihydro-ziprasidone-sulfoxide

Name
S-Methyl-dihydro-ziprasidone-sulfoxide
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
CWM555KT4Q
CAS number
Not Available
Weight
Average: 444.98
Monoisotopic: 444.1386749
Chemical Formula
C22H25ClN4O2S
InChI Key
HPOSSXUVDXJKJW-UHFFFAOYSA-N
InChI
InChI=1S/C22H25ClN4O2S/c1-30(29)20-5-3-2-4-17(20)22(24)27-10-8-26(9-11-27)7-6-15-12-16-13-21(28)25-19(16)14-18(15)23/h2-5,12,14,24H,6-11,13H2,1H3,(H,25,28)
IUPAC Name
6-chloro-5-{2-[4-(2-methanesulfinylbenzenecarboximidoyl)piperazin-1-yl]ethyl}-2,3-dihydro-1H-indol-2-one
SMILES
CS(=O)C1=CC=CC=C1C(=N)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/MSsplash10-002b-0000900000-4628584ef1c0f664611e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-3010900000-2c8c8bf50c38a6eefd2c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0301900000-2ae81e26299ad09c2b97
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-3002900000-42d5d8fc08a312164366
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ldj-0719500000-35b1eb888f4b9e27a739
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01p6-9020100000-c084998e36435b77583b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.10982
predicted
DeepCCS 1.0 (2019)
[M+H]+198.46785
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.12633
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0978 mg/mLALOGPS
logP2.04ALOGPS
logP1.73Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)12.21Chemaxon
pKa (Strongest Basic)9.26Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area76.5 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity135.91 m3·mol-1Chemaxon
Polarizability47.37 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon