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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:57:29 UTC
Update Date2021-09-26 23:01:10 UTC
HMDB IDHMDB0249991
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-[(4-Benzamidophenyl)sulfonylamino]acetic acid
DescriptionCHEMBL37092, also known as BAPSG, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review a significant number of articles have been published on CHEMBL37092. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(4-benzamidophenyl)sulfonylamino]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 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
BAPSGMeSH
N-(((4-Benzoylamino)phenyl)sulfonyl)glycineMeSH
2-[(4-Benzamidophenyl)sulfonylamino]acetateGenerator
2-[(4-Benzamidophenyl)sulphonylamino]acetateGenerator
2-[(4-Benzamidophenyl)sulphonylamino]acetic acidGenerator
Chemical FormulaC15H14N2O5S
Average Molecular Weight334.35
Monoisotopic Molecular Weight334.062342733
IUPAC Name2-(4-benzamidobenzenesulfonamido)acetic acid
Traditional Name(4-benzamidobenzenesulfonamido)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CNS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C1
InChI Identifier
InChI=1S/C15H14N2O5S/c18-14(19)10-16-23(21,22)13-8-6-12(7-9-13)17-15(20)11-4-2-1-3-5-11/h1-9,16H,10H2,(H,17,20)(H,18,19)
InChI KeyOOKHBGUVFNXREL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Alpha-amino acid or derivatives
  • Benzenesulfonamide
  • Benzamide
  • Benzoic acid or derivatives
  • Benzenesulfonyl group
  • Benzoyl
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Aminosulfonyl compound
  • Sulfonyl
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP0.65ALOGPS
logP1.37ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.57 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity84.73 m³·mol⁻¹ChemAxon
Polarizability32.68 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]+174.91430932474
DeepCCS[M-H]-172.55630932474
DeepCCS[M-2H]-206.41730932474
DeepCCS[M+Na]+181.64430932474
AllCCS[M+H]+174.132859911
AllCCS[M+H-H2O]+171.132859911
AllCCS[M+NH4]+176.932859911
AllCCS[M+Na]+177.732859911
AllCCS[M-H]-172.332859911
AllCCS[M+Na-2H]-172.132859911
AllCCS[M+HCOO]-172.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-[(4-Benzamidophenyl)sulfonylamino]acetic acidOC(=O)CNS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C15049.8Standard polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acidOC(=O)CNS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C13193.1Standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acidOC(=O)CNS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C13448.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C13182.8Semi standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C13056.8Standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C14004.2Standard polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C12919.5Semi standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C13012.0Standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C13770.2Standard polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #3C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=C(S(=O)(=O)N(CC(=O)O)[Si](C)(C)C)C=C13009.8Semi standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #3C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=C(S(=O)(=O)N(CC(=O)O)[Si](C)(C)C)C=C13070.0Standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TMS,isomer #3C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=C(S(=O)(=O)N(CC(=O)O)[Si](C)(C)C)C=C13982.7Standard polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C12932.5Semi standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C13117.2Standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CN([Si](C)(C)C)S(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C13671.1Standard polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C13753.3Semi standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C13535.0Standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2)C=C14005.7Standard polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C13492.8Semi standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C13489.2Standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CNS(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C13826.2Standard polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=C(S(=O)(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C13549.8Semi standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=C(S(=O)(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C13533.4Standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C1=CC=C(S(=O)(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C=C13971.2Standard polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C13732.0Semi standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C13851.2Standard non polar33892256
2-[(4-Benzamidophenyl)sulfonylamino]acetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C13776.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-7891000000-eaa92cf727db6f68f2a02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 10V, Positive-QTOFsplash10-03di-0094000000-9635e7fcd4fe686956a72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 20V, Positive-QTOFsplash10-03di-0494000000-55fcc1e695419ba184dd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 40V, Positive-QTOFsplash10-06vi-5940000000-ba4756684e4e92242ef92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 10V, Negative-QTOFsplash10-03di-0091000000-330b2c5805f31f3301342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 20V, Negative-QTOFsplash10-01ot-2961000000-43e6c2995ff4d8233ad42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(4-Benzamidophenyl)sulfonylamino]acetic acid 40V, Negative-QTOFsplash10-003r-3940000000-b004f483a0dcfa19a3722021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID115833
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound130998
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 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 ]