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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:12:46 UTC
Update Date2021-09-26 23:15:34 UTC
HMDB IDHMDB0258574
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfameter
DescriptionSulfameter, also known as sulfamethoxine or sulla, 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. Based on a literature review a significant number of articles have been published on Sulfameter. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfameter is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfameter is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidineChEBI
2-Sulfanilamido-5-methoxypyrimidinChEBI
2-Sulfanilamido-5-methoxypyrimidineChEBI
4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamideChEBI
5-Methoxy-2-sulfanilamidopyrimidineChEBI
5-MethoxysulfadiazineChEBI
N(1)-(5-Methoxy-2-pyrimidinyl)sulfanilamideChEBI
SolfametossidiazinaChEBI
Sulfa-5-methoxypyrimidineChEBI
SulfamethoxidiazineChEBI
SulfamethoxineChEBI
SulfamethoxypyrimidineChEBI
SulfametoxidiazinaChEBI
SulfametoxydiazineChEBI
SulfametoxydiazinumChEBI
SulphameterChEBI
SulphamethoxydiazineChEBI
SullaKegg
2-(4-Aminobenzenesulphonamido)-5-methoxypyrimidineGenerator
2-Sulphanilamido-5-methoxypyrimidinGenerator
2-Sulphanilamido-5-methoxypyrimidineGenerator
4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulphonamideGenerator
5-Methoxy-2-sulphanilamidopyrimidineGenerator
5-MethoxysulphadiazineGenerator
N(1)-(5-Methoxy-2-pyrimidinyl)sulphanilamideGenerator
Sulpha-5-methoxypyrimidineGenerator
SulphamethoxidiazineGenerator
SulphamethoxineGenerator
SulphamethoxypyrimidineGenerator
SulphametoxidiazinaGenerator
SulphametoxydiazineGenerator
SulphametoxydiazinumGenerator
SulfamethoxydiazineGenerator
SulfameterChEBI
4-amino-N-(5-Methoxypyrimidin-2-yl)benzenesulphonamideGenerator
SulfametinMeSH
SulfametoxidineMeSH
SulfametorinumMeSH
SulfamethoxydineMeSH
Chemical FormulaC11H12N4O3S
Average Molecular Weight280.3
Monoisotopic Molecular Weight280.063011436
IUPAC Name4-amino-N-(5-methoxypyrimidin-2-yl)benzene-1-sulfonamide
Traditional Namekiron
CAS Registry NumberNot Available
SMILES
COC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1
InChI Identifier
InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
InChI KeyGPTONYMQFTZPKC-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
  • Alkyl aryl ether
  • Pyrimidine
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Azacycle
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.53ALOGPS
logP0.23ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)7.06ChemAxon
pKa (Strongest Basic)1.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area107.2 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.66 m³·mol⁻¹ChemAxon
Polarizability26.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+165.8530932474
DeepCCS[M-H]-163.49230932474
DeepCCS[M-2H]-196.37830932474
DeepCCS[M+Na]+171.94330932474
AllCCS[M+H]+164.132859911
AllCCS[M+H-H2O]+160.632859911
AllCCS[M+NH4]+167.532859911
AllCCS[M+Na]+168.432859911
AllCCS[M-H]-161.132859911
AllCCS[M+Na-2H]-161.132859911
AllCCS[M+HCOO]-161.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SulfameterCOC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C14345.0Standard polar33892256
SulfameterCOC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C12766.8Standard non polar33892256
SulfameterCOC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C12755.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sulfameter,1TMS,isomer #1COC1=CN=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=C13043.2Semi standard non polar33892256
Sulfameter,1TMS,isomer #1COC1=CN=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=C12662.2Standard non polar33892256
Sulfameter,1TMS,isomer #1COC1=CN=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=C14046.1Standard polar33892256
Sulfameter,1TMS,isomer #2COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=C12727.6Semi standard non polar33892256
Sulfameter,1TMS,isomer #2COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=C12585.5Standard non polar33892256
Sulfameter,1TMS,isomer #2COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=C14176.9Standard polar33892256
Sulfameter,2TMS,isomer #1COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=C12796.3Semi standard non polar33892256
Sulfameter,2TMS,isomer #1COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=C12708.6Standard non polar33892256
Sulfameter,2TMS,isomer #1COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=C13682.7Standard polar33892256
Sulfameter,2TMS,isomer #2COC1=CN=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=C12763.9Semi standard non polar33892256
Sulfameter,2TMS,isomer #2COC1=CN=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=C12709.5Standard non polar33892256
Sulfameter,2TMS,isomer #2COC1=CN=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=C13801.4Standard polar33892256
Sulfameter,3TMS,isomer #1COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=C12642.5Semi standard non polar33892256
Sulfameter,3TMS,isomer #1COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=C12800.6Standard non polar33892256
Sulfameter,3TMS,isomer #1COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=C13495.2Standard polar33892256
Sulfameter,1TBDMS,isomer #1COC1=CN=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=C13291.8Semi standard non polar33892256
Sulfameter,1TBDMS,isomer #1COC1=CN=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=C12886.9Standard non polar33892256
Sulfameter,1TBDMS,isomer #1COC1=CN=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=C14054.7Standard polar33892256
Sulfameter,1TBDMS,isomer #2COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=C13011.5Semi standard non polar33892256
Sulfameter,1TBDMS,isomer #2COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=C12805.1Standard non polar33892256
Sulfameter,1TBDMS,isomer #2COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=C14141.7Standard polar33892256
Sulfameter,2TBDMS,isomer #1COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=C13279.6Semi standard non polar33892256
Sulfameter,2TBDMS,isomer #1COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=C13152.0Standard non polar33892256
Sulfameter,2TBDMS,isomer #1COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=C13722.3Standard polar33892256
Sulfameter,2TBDMS,isomer #2COC1=CN=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=C13342.7Semi standard non polar33892256
Sulfameter,2TBDMS,isomer #2COC1=CN=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=C13146.5Standard non polar33892256
Sulfameter,2TBDMS,isomer #2COC1=CN=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=C13801.4Standard polar33892256
Sulfameter,3TBDMS,isomer #1COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=C13406.3Semi standard non polar33892256
Sulfameter,3TBDMS,isomer #1COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=C13475.2Standard non polar33892256
Sulfameter,3TBDMS,isomer #1COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=C13606.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfameter GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ir-5940000000-4e5cff3ebffe96fbc47d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfameter GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfameter LC-ESI-qTof , Positive-QTOFsplash10-0a4i-3910000000-3c257f14a64853993a152017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfameter LC-ESI-QTOF , positive-QTOFsplash10-0a4i-2960000000-d6c60ed2edc574dfcb492017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfameter , positive-QTOFsplash10-001i-1590000000-97a9d57c56fb271fc6032017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfameter , positive-QTOFsplash10-0a4i-3910000000-3c257f14a64853993a152017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfameter -1V, Positive-QTOFsplash10-0a4i-2960000000-a9c68bc4b2f81082bb382021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfameter 10V, Positive-QTOFsplash10-001i-0190000000-facbae0c7c3a89337ebb2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfameter 20V, Positive-QTOFsplash10-0a59-1980000000-d9c6f35a540e5ff395ce2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfameter 40V, Positive-QTOFsplash10-02dl-9310000000-a7aac23debca04188f592016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfameter 10V, Negative-QTOFsplash10-004i-0090000000-144b2617a71094c87fd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfameter 20V, Negative-QTOFsplash10-002b-1980000000-9f42e7d912ac01ed77e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfameter 40V, Negative-QTOFsplash10-052f-9800000000-6bd16a0b3f8438b9fa432016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06821
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5135
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfameter
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID53727
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1080801
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]