N-Acetylsulfapyridin (CHEM043818)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:18:24 UTC
Update Date2016-11-09 01:22:59 UTC
Accession NumberCHEM043818
Identification
Common NameN-Acetylsulfapyridin
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}ethanimidateHMDB
N-{4-[(pyridin-2-yl)sulphamoyl]phenyl}ethanimidateHMDB
N-{4-[(pyridin-2-yl)sulphamoyl]phenyl}ethanimidic acidHMDB
N-AcetylsulfapyridineHMDB
AcetylsulphapyridineHMDB
Chemical FormulaC13H13N3O3S
Average Molecular Mass291.330 g/mol
Monoisotopic Mass291.068 g/mol
CAS Registry Number19077-98-6
IUPAC NameN-{4-[(pyridin-2-yl)sulfamoyl]phenyl}ethanimidic acid
Traditional NameN-{4-[(pyridin-2-yl)sulfamoyl]phenyl}ethanimidic acid
SMILESCC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1
InChI IdentifierInChI=1S/C13H13N3O3S/c1-10(17)15-11-5-7-12(8-6-11)20(18,19)16-13-4-2-3-9-14-13/h2-9H,1H3,(H,14,16)(H,15,17)
InChI KeyCYLYVXPHAQLXFG-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
  • Pyridine
  • Organosulfonic acid amide
  • Imidolactam
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Heteroaromatic compound
  • Acetamide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.15 g/LALOGPS
logP0.89ALOGPS
logP1.8ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.68ChemAxon
pKa (Strongest Basic)0.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.65 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity76.66 m³·mol⁻¹ChemAxon
Polarizability28.42 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, Positivesplash10-0005-9470000000-93b8385887342cd7bbd4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0007-0190000000-dc05206b618b6fb484d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2790000000-b52bfca2cb815698cb74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-9410000000-5e8dcc5bf9a3aaafcf1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-155b9e6153766a829bb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-3090000000-68c540e36e5d18c17afeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-cf47e02ab9e4ee4ec4beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0290000000-fd61c9f64c5870b68be3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-1930000000-2003bb2a8b3db12a8e11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-9300000000-ac269bb758707ef9d6d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-0cd4e84079fb69111ef5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1910000000-08dbeb7c6365ea589e4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9510000000-f9650c924bb75346ebd3Spectrum
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 IDNot Available
HMDB IDHMDB0242146
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 ID52841
ChEBI IDNot Available
PubChem Compound ID58638
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598.