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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:53:14 UTC
Update Date2019-07-23 06:35:22 UTC
HMDB IDHMDB0042015
Secondary Accession Numbers
  • HMDB42015
Metabolite Identification
Common NameSulforidazine
DescriptionSulforidazine belongs to the family of 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.
Structure
Data?1563863722
Synonyms
ValueSource
TPN-12SULFORIDAZINEChEMBL
SulphoridazineGenerator
ImagotanHMDB
InofalHMDB
PsychosonHMDB
Thioridazine-2-sulfoneHMDB
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
DescriptionThis compound 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
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point121 - 123 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP4.45Not Available
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-9025000000-686b90e7ed6b85cc8ea4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0101900000-6c8466455be5f389945aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fi0-4649500000-e283b215cdec1d2f8a39JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08i3-9541000000-c1e513de92d89da2767dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1001900000-94e1777ea6529aec14e1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3090200000-57ad4d48bc1874fca34fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9310000000-58d28a4bcd04b7cd7101JSpectraViewer | MoNA
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
FoodDB 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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available