Metabolite Ziprasidone Sulfone

Name

Ziprasidone Sulfone

Description

Not Available

Structure

Similar Structures

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

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0001900000-1562f698d34798033105
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0100900000-582f1a38d7cb4e744cba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0010900000-f1fa583937f776270e7e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1490200000-5a6c8ec8ace8ee29da2b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-2001900000-69700e6a938cde2b76e3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-5390100000-0b3368f42b577474cfb3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	192.99948	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.35747	predicted	DeepCCS 1.0 (2019)
[M+Na]+	201.72234	predicted	DeepCCS 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

Metabolite Ziprasidone Sulfone

Structure for Ziprasidone Sulfone

Collision Cross Sections (CCS)