Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-2-2,5-dimethoxy-4- (phenylamino)sulfonyl phenyl azo -3-oxo- (CHEM009664)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:09:02 UTC
Update Date2016-11-09 01:14:02 UTC
Accession NumberCHEM009664
Identification
Common NameButanamide, N-(4-chloro-2,5-dimethoxyphenyl)-2-2,5-dimethoxy-4- (phenylamino)sulfonyl phenyl azo -3-oxo-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(4-Chloro-2,5-dimethoxyphenyl)-2-{2-[2,5-dimethoxy-4-(phenylsulfamoyl)phenyl]diazen-1-yl}-3-oxobutanimidateGenerator
N-(4-Chloro-2,5-dimethoxyphenyl)-2-{2-[2,5-dimethoxy-4-(phenylsulphamoyl)phenyl]diazen-1-yl}-3-oxobutanimidateGenerator
N-(4-Chloro-2,5-dimethoxyphenyl)-2-{2-[2,5-dimethoxy-4-(phenylsulphamoyl)phenyl]diazen-1-yl}-3-oxobutanimidic acidGenerator
Chemical FormulaC26H27ClN4O8S
Average Molecular Mass591.030 g/mol
Monoisotopic Mass590.124 g/mol
CAS Registry Number12225-18-2
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-{2-[2,5-dimethoxy-4-(phenylsulfamoyl)phenyl]diazen-1-yl}-3-oxobutanimidic acid
Traditional NameN-(4-chloro-2,5-dimethoxyphenyl)-2-{2-[2,5-dimethoxy-4-(phenylsulfamoyl)phenyl]diazen-1-yl}-3-oxobutanimidic acid
SMILESCOC1=CC(N=C(O)C(N=NC2=CC(OC)=C(C=C2OC)S(=O)(=O)NC2=CC=CC=C2)C(C)=O)=C(OC)C=C1Cl
InChI IdentifierInChI=1S/C26H27ClN4O8S/c1-15(32)25(26(33)28-18-12-20(36-2)17(27)11-21(18)37-3)30-29-19-13-23(39-5)24(14-22(19)38-4)40(34,35)31-16-9-7-6-8-10-16/h6-14,25,31H,1-5H3,(H,28,33)
InChI KeyWNWZKKBGFYKSGA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassSulfanilides
Direct ParentSulfanilides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Sulfanilide
  • Dimethoxybenzene
  • P-dimethoxybenzene
  • Methoxyaniline
  • Benzenesulfonyl group
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Methoxybenzene
  • Chlorobenzene
  • Halobenzene
  • Alkyl aryl ether
  • Aryl chloride
  • Aryl halide
  • Beta-hydroxy ketone
  • Organosulfonic acid amide
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azo compound
  • Ketone
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Ether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic oxide
  • Carbonyl group
  • Organic nitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organohalogen compound
  • Organochloride
  • 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 Solubility0.0066 g/LALOGPS
logP4.29ALOGPS
logP4.71ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)1.27ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area157.47 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity150.72 m³·mol⁻¹ChemAxon
Polarizability57.23 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1012090000-192f8a123228a43b0b28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-1233390000-88a7fe22ca16b051c527Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9122000000-bd3dc8eaa79da89f338bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0026090000-8e10038b4a5a587d55b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0c0r-0268190000-ec2c4cb8c7391ebd046fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01x9-4982200000-edb95f4da16fdf41928aSpectrum
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 ID61559
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available