Sulfamerazine (CHEM016885)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:46:24 UTC
Update Date2016-11-09 01:15:29 UTC
Accession NumberCHEM016885
Identification
Common NameSulfamerazine
ClassSmall Molecule
DescriptionA sulfonamide consisting of pyrimidine with a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • Suspected Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidinChEBI
2-(4-Aminobenzenesulfonamido)-4-methylpyrimidineChEBI
2-(p-Aminobenzolsulfonamido)-4-methylpyrimidineChEBI
2-(Sulfanilamido)-4-methylpyrimidineChEBI
2-Sulfa-4-methylpyrimidineChEBI
4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulfonamideChEBI
N-(4-Methyl-2-pyrimidyl)sulfanilamideChEBI
N(1)-(4-Methyl-2-pyrimidinyl)sulfanilamideChEBI
SulfamerazinaChEBI
SulfamerazinumChEBI
SulfamethyldiazineChEBI
SulphamerazineChEBI
(p-Aminobenzolsulphonyl)-2-amino-4-methylpyrimidinGenerator
2-(4-Aminobenzenesulphonamido)-4-methylpyrimidineGenerator
2-(p-Aminobenzolsulphonamido)-4-methylpyrimidineGenerator
2-(Sulphanilamido)-4-methylpyrimidineGenerator
2-Sulpha-4-methylpyrimidineGenerator
4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulphonamideGenerator
N-(4-Methyl-2-pyrimidyl)sulphanilamideGenerator
N(1)-(4-Methyl-2-pyrimidinyl)sulphanilamideGenerator
SulphamerazinaGenerator
SulphamerazinumGenerator
SulphamethyldiazineGenerator
Sulfamerazine veyx brandHMDB
TrimetoxHMDB
Veyx brand OF sulfamerazineHMDB
MethylsulfadiazineHMDB
MebacidHMDB
Chemical FormulaC11H12N4O2S
Average Molecular Mass264.304 g/mol
Monoisotopic Mass264.068 g/mol
CAS Registry Number127-79-7
IUPAC Name4-amino-N-(4-methylpyrimidin-2-yl)benzene-1-sulfonamide
Traditional Namesulfamerazine
SMILESCC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=C1
InChI IdentifierInChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
InChI KeyQPPBRPIAZZHUNT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentAminobenzenesulfonamides
Alternative Parents
Substituents
  • Aminobenzenesulfonamide
  • Benzenesulfonyl group
  • Aniline or substituted anilines
  • Pyrimidine
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Aminosulfonyl compound
  • Sulfonyl
  • Azacycle
  • Organoheterocyclic compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP0.44ALOGPS
logP0.52ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)6.99ChemAxon
pKa (Strongest Basic)2.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.97 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity68.79 m³·mol⁻¹ChemAxon
Polarizability26.51 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9630000000-7f08d04a103b7e16f126Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0bt9-4900000000-1429f19666bf05cae962Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0aou-1920000000-06a82249586c8821f9d3Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0bt9-4900000000-1429f19666bf05cae962Spectrum
LC-MS/MSLC-MS/MS Spectrum - -1V, Positivesplash10-0aou-1920000000-418893a0c51582391ad4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-74f76987a0c498d6bca1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-2960000000-fe211aa71f3a8480b97cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9100000000-7b53bc2852347d4eb65aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-c8b827438334ef9362a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-1590000000-abc72f9a326e9106f00fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-adca0ea9c658e9952d5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-d2eef97caf4d75ad8466Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9430000000-d161431499729de125e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-246c8431b9069be15277Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-961f60caf9f0b5d9c607Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1290000000-fff5d1edd43fea6c5e0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9200000000-652240a00ecd796e0b7bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB01581
HMDB IDHMDB0015521
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSulfamerazine
Chemspider ID5134
ChEBI ID102130
PubChem Compound ID5325
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11431418
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=13037579
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23627444
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=2434548
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24508883
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6864729