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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:53:14 UTC
Update Date2022-03-07 02:57:14 UTC
HMDB IDHMDB0042015
Secondary Accession Numbers
  • HMDB42015
Metabolite Identification
Common NameSulforidazine
DescriptionSulforidazine, also known as imagotan or inofal, belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. Based on a literature review very few articles have been published on Sulforidazine.
Structure
Data?1563863722
Synonyms
ValueSource
SulphoridazineGenerator
TPN-12SULFORIDAZINEHMDB
ImagotanHMDB
InofalHMDB
PsychosonHMDB
Thioridazine-2-sulfoneHMDB
2-Methanesulphonyl-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazineHMDB
SulforidazineMeSH
Chemical FormulaC21H26N2O2S2
Average Molecular Weight402.573
Monoisotopic Molecular Weight402.143569466
IUPAC Name2-methanesulfonyl-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazine
Traditional Namesulforidazine
CAS Registry Number14759-06-9
SMILES
CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O
InChI Identifier
InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
InChI KeyFLGCRGJDQJIJAW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazines
Sub ClassPhenothiazines
Direct ParentPhenothiazines
Alternative Parents
Substituents
  • Phenothiazine
  • Alkyldiarylamine
  • Diarylthioether
  • Aryl thioether
  • Tertiary aliphatic/aromatic amine
  • Para-thiazine
  • Piperidine
  • Benzenoid
  • Sulfone
  • Sulfonyl
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Thioether
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point121 - 123 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP4.45Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0089 g/LALOGPS
logP4.32ALOGPS
logP3.68ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)19.69ChemAxon
pKa (Strongest Basic)7.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity114.77 m³·mol⁻¹ChemAxon
Polarizability44.45 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+194.66331661259
DarkChem[M-H]-193.61531661259
DeepCCS[M+H]+191.32330932474
DeepCCS[M-H]-188.96530932474
DeepCCS[M-2H]-222.57230932474
DeepCCS[M+Na]+198.42330932474
AllCCS[M+H]+194.932859911
AllCCS[M+H-H2O]+192.432859911
AllCCS[M+NH4]+197.232859911
AllCCS[M+Na]+197.832859911
AllCCS[M-H]-191.832859911
AllCCS[M+Na-2H]-192.032859911
AllCCS[M+HCOO]-192.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SulforidazineCN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O4912.2Standard polar33892256
SulforidazineCN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O3487.3Standard non polar33892256
SulforidazineCN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O3365.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulforidazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-9025000000-686b90e7ed6b85cc8ea42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulforidazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforidazine 10V, Positive-QTOFsplash10-0udi-0101900000-6c8466455be5f389945a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforidazine 20V, Positive-QTOFsplash10-0fi0-4649500000-e283b215cdec1d2f8a392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforidazine 40V, Positive-QTOFsplash10-08i3-9541000000-c1e513de92d89da2767d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforidazine 10V, Negative-QTOFsplash10-0udi-1001900000-94e1777ea6529aec14e12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforidazine 20V, Negative-QTOFsplash10-004i-3090200000-57ad4d48bc1874fca34f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforidazine 40V, Negative-QTOFsplash10-004i-9310000000-58d28a4bcd04b7cd71012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforidazine 10V, Positive-QTOFsplash10-0udi-0001900000-d313ede060dae8c2d16f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforidazine 20V, Positive-QTOFsplash10-0udj-7602900000-b5beac9d8649730a59a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforidazine 40V, Positive-QTOFsplash10-0032-9230000000-57f435c11fbb38e98d0e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforidazine 10V, Negative-QTOFsplash10-0udi-0000900000-cabcc71233b922c9376a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforidazine 20V, Negative-QTOFsplash10-0udi-0022900000-71f7985716d3a5e3e8792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulforidazine 40V, Negative-QTOFsplash10-004i-2192000000-a3b74169203b3325aac32021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29458
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulforidazine
METLIN IDNot Available
PubChem Compound31765
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available