4'-Sulfamylacetanilide (CED0133757)

Record Information
Version1.0
Creation Date2016-05-22 04:34:12 UTC
Update Date2026-08-24 11:26:10 UTC
Accession NumberCHEM017715
Identification
Common Name4'-Sulfamylacetanilide
ClassSmall Molecule
Description
4'-Sulfamylacetanilide is an organic compound with the formula C8H10N2O3S and an average molecular weight of 214.24 g/mol. 4'-Sulfamylacetanilide belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. This compound is categorized under the superclass of benzenoids. It has been identified in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (antibiotics). Recorded exposure routes for this substance include oral and inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-AcetamidobenzenesulphonamideGenerator
Coliriocilina sulfacetamHMDB
AcetylsulfanilamideHMDB
AcetoptHMDB
Sulf-10HMDB
Colircusi sulfacetamidaHMDB
AK-sulfHMDB
Sulfacetamide, monosodium salt, anhydrousHMDB
Isopto cetamideHMDB
Belph-10HMDB
Sulfacetam, coliriocilinaHMDB
AntéborHMDB
Sodium sulamydHMDB
SulfairHMDB
Sulfacetamide sodiumHMDB
Sulfacetamida, colircusiHMDB
SulfacetamideHMDB
Belph 10HMDB
Sulf 10HMDB
AK sulfHMDB
AlbucidHMDB
Ceta sulfaHMDB
Sulfacetamide monosodium saltHMDB
SulfacilHMDB
CetamideHMDB
SulfacylHMDB
BlephHMDB
SulphacetamideHMDB
Sulamyd, sodiumHMDB
N4-Acetyl metaboliteHMDB
N-(4-Sulphamoylphenyl)acetamideHMDB
Monosodium salt, sulfacetamideHMDB
Sodium, sulfacetamideHMDB
Chemical FormulaC8H10N2O3S
Average Molecular Mass214.240 g/mol
Monoisotopic Mass214.041 g/mol
CAS Registry Number121-61-9
IUPAC NameN-(4-sulfamoylphenyl)ethanimidic acid
Traditional NameN-(4-sulfamoylphenyl)ethanimidic acid
SMILESCC(O)=NC1=CC=C(C=C1)S(N)(=O)=O
InChI IdentifierInChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)
InChI KeyPKOFBDHYTMYVGJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Acetanilide
  • Benzenesulfonamide
  • N-acetylarylamine
  • Benzenesulfonyl group
  • Anilide
  • N-arylamide
  • Organosulfonic acid amide
  • Acetamide
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.12 g/LALOGPS
logP0.18ALOGPS
logP0.54ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.84ChemAxon
pKa (Strongest Basic)0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.75 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.83 m³·mol⁻¹ChemAxon
Polarizability20.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00dl-4900000000-d97239b87bd65669eda5Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01u0-6920000000-29a10a3e4a2467f50c1bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004l-9500000000-7784dc38695cd0ae455dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-002f-9100000000-0313e8ee35cd2f25ff94Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-2490000000-75366e1eb50fcb14e56fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0190000000-baa3a64a667ede517048Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-002f-9200000000-d40abf9e468f4a2e14b9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-a579b3e6c8080c45b781Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-04d15fd048545cb6bb11Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000b-1900000000-ce2110c8b9283cda7d9cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00kb-0930000000-26ba340335cd277a6ef7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9800000000-37cbf7f2133e87b25c9fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9100000000-b969c03f11d11e01ab60Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0390000000-cdc15695bbf37f0cb475Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01b9-0950000000-13a4f6f7d0fdaa73333cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01b9-2900000000-530b710e8e2c5c876d3aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0390000000-3c3e45c7268c3eaeddddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0229-0930000000-7cf71d9e4555e427f55cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-7900000000-d28bbc4c17f3bf48a70cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-c1adb7e216c72f6928adNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0590000000-7b17d5c5fd4516e49c3eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0j6r-9200000000-c9c065058c36d0f10c11Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0190000000-2cc974fa2c8b06051dc1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0910000000-ab4e47e88ec52095d8aaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00or-9700000000-32faef85e4f0249d2192Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2850.0Log mg/kg[1600:5100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)10.2761
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)13.935
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)8.71911
Click to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)2.49118
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)8.01847
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)15.4141
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)5.13805
Click to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)1.71268
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)5.2159
Click to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)2.02408
Click to view 3D structureCarbonic anhydrase 2P00921Bos taurusPredicted (SEA)1.24559
Click to view 3D structureDelta carbonic anhydraseQ5U9J1Conticribra weissflogiiPredicted (SEA)1.08989
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)5.29375
Click to view 3D structureCarbonic anhydraseQ6FTL6Candida glabrata CBS 138Predicted (SEA)2.95827
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)1.47914
Click to view 3D structureCarbonic anhydraseC0IX24Stylophora pistillataPredicted (SEA)1.47914
Click to view 3D structureCarbonate dehydrataseB2V8E3Sulfurihydrogenibium sp. (strain YO3AOP1)Predicted (SEA)1.40129
Click to view 3D structureAstrosclerin-3A6YCJ1Astrosclera willeyanaPredicted (SEA)1.86838
Click to view 3D structureCarbonic anhydraseO24855Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)Predicted (SEA)1.86838
Click to view 3D structureCarbonic anhydrase, alpha familyQ31FD6Thiomicrospira crunogenaPredicted (SEA)1.40129
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)2.88042
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)8.48557
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)10.821
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)10.4318
Click to view 3D structureCarbonic anhydraseP53615Saccharomyces cerevisiae S288cPredicted (SEA)2.95827
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0246327
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8169
ChEBI IDNot Available
PubChem Compound ID8482
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot 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.