Metabolite 3-(piperazine-1-yl)-1,2-benzisothiazole sulfone

Name
3-(piperazine-1-yl)-1,2-benzisothiazole sulfone
Description
Not Available
Structure
Synonyms
Not Available
UNII
XE378JC4E6
CAS number
Not Available
Weight
Average: 251.3
Monoisotopic: 251.072847845
Chemical Formula
C11H13N3O2S
InChI Key
JPBXIPJNXUMSSQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N3O2S/c15-17(16)10-4-2-1-3-9(10)11(13-17)14-7-5-12-6-8-14/h1-4,12H,5-8H2
IUPAC Name
3-(piperazin-1-yl)-1lambda6,2-benzothiazole-1,1-dione
SMILES
O=S1(=O)N=C(N2CCNCC2)C2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-5e6d0e8377013b3a3494
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-b0b6a470c4ac47c1aaff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0490000000-d881ba79909413396c26
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0690000000-ee37d6dbc710116a52ed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f79-0970000000-06d1e99a6df0944bfe76
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-2910000000-da5e4db5ad93c9f9a520
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-161.6158405
predicted
DarkChem Lite v0.1.0
[M-H]-146.62947
predicted
DeepCCS 1.0 (2019)
[M+H]+162.9000405
predicted
DarkChem Lite v0.1.0
[M+H]+149.02504
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.6619405
predicted
DarkChem Lite v0.1.0
[M+Na]+155.1082
predicted
DeepCCS 1.0 (2019)
ChemSpider
606197
ChEMBL
CHEMBL1156
ZINC
ZINC000000070380
Predicted Properties
PropertyValueSource
Water Solubility2.42 mg/mLALOGPS
logP0.03ALOGPS
logP0.07Chemaxon
logS-2ALOGPS
pKa (Strongest Basic)8.79Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area61.77 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity65.2 m3·mol-1Chemaxon
Polarizability25.2 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon