4-[[1-[[(2-methylphenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitrobenzenesulphonic acid (CHEM045413)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:14:29 UTC
Update Date2016-11-09 01:23:20 UTC
Accession NumberCHEM045413
Identification
Common Name4-[[1-[[(2-methylphenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitrobenzenesulphonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(2-Methylphenyl)-4-[(e)-2-(2-nitro-4-sulfophenyl)diazen-1-yl]-3-oxobutanimidateGenerator
N-(2-Methylphenyl)-4-[(e)-2-(2-nitro-4-sulphophenyl)diazen-1-yl]-3-oxobutanimidateGenerator
N-(2-Methylphenyl)-4-[(e)-2-(2-nitro-4-sulphophenyl)diazen-1-yl]-3-oxobutanimidic acidGenerator
Chemical FormulaC17H16N4O7S
Average Molecular Mass420.400 g/mol
Monoisotopic Mass420.074 g/mol
CAS Registry Number12286-66-7
IUPAC NameN-(2-methylphenyl)-4-[(E)-2-(2-nitro-4-sulfophenyl)diazen-1-yl]-3-oxobutanimidic acid
Traditional NameN-(2-methylphenyl)-4-[(E)-2-(2-nitro-4-sulfophenyl)diazen-1-yl]-3-oxobutanimidic acid
SMILESCC1=CC=CC=C1N=C(O)CC(=O)C\N=N\C1=C(C=C(C=C1)S(O)(=O)=O)N(=O)=O
InChI IdentifierInChI=1S/C17H16N4O7S/c1-11-4-2-3-5-14(11)19-17(23)8-12(22)10-18-20-15-7-6-13(29(26,27)28)9-16(15)21(24)25/h2-7,9H,8,10H2,1H3,(H,19,23)(H,26,27,28)/b20-18+
InChI KeyXLTOGBLPHZIBGF-CZIZESTLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Nitrobenzene
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Anilide
  • Nitroaromatic compound
  • N-arylamide
  • Toluene
  • Fatty amide
  • 1,3-dicarbonyl compound
  • Fatty acyl
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azo compound
  • Organic nitro compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ketone
  • C-nitro compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • 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
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 Solubility0.024 g/LALOGPS
logP1.47ALOGPS
logP3.51ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)1.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area174.57 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity106.59 m³·mol⁻¹ChemAxon
Polarizability39.59 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0811900000-31a1dd2d7ef618a0cfa2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0901000000-df96bf42b221bed6099dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7920000000-f58274e18e261184a630Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gb9-1111900000-579b9de666deda824200Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kv0-3912400000-02db7740e1d48cd4c581Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kai-7900000000-e87d1ca8a09c5f2b526aSpectrum
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 IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available