1-(2,5-dichloro-4-(N-methylsulfamoyl)phenylazo)-2-hydroxy-N-(2-tolyl)-3-naphthamide (CHEM044751)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:32:30 UTC
Update Date2016-11-09 01:23:12 UTC
Accession NumberCHEM044751
Identification
Common Name1-(2,5-dichloro-4-(N-methylsulfamoyl)phenylazo)-2-hydroxy-N-(2-tolyl)-3-naphthamide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-{2-[2,5-dichloro-4-(methylsulfamoyl)phenyl]diazen-1-yl}-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboximidateGenerator
4-{2-[2,5-dichloro-4-(methylsulphamoyl)phenyl]diazen-1-yl}-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboximidateGenerator
4-{2-[2,5-dichloro-4-(methylsulphamoyl)phenyl]diazen-1-yl}-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboximidic acidGenerator
Chemical FormulaC25H20Cl2N4O4S
Average Molecular Mass543.420 g/mol
Monoisotopic Mass542.058 g/mol
CAS Registry Number85776-13-2
IUPAC Name4-{2-[2,5-dichloro-4-(methylsulfamoyl)phenyl]diazen-1-yl}-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboximidic acid
Traditional Name4-{2-[2,5-dichloro-4-(methylsulfamoyl)phenyl]diazen-1-yl}-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboximidic acid
SMILESCNS(=O)(=O)C1=CC(Cl)=C(C=C1Cl)N=NC1=C(O)C(=CC2=CC=CC=C12)C(O)=NC1=CC=CC=C1C
InChI IdentifierInChI=1S/C25H20Cl2N4O4S/c1-14-7-3-6-10-20(14)29-25(33)17-11-15-8-4-5-9-16(15)23(24(17)32)31-30-21-12-19(27)22(13-18(21)26)36(34,35)28-2/h3-13,28,32H,1-2H3,(H,29,33)
InChI KeyYCYYIMYGRULBKO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 2-naphthol
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • 1,4-dichlorobenzene
  • Chlorobenzene
  • Toluene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Organosulfonic acid amide
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azo compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organosulfur compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.0028 g/LALOGPS
logP5.64ALOGPS
logP8.09ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.7ChemAxon
pKa (Strongest Basic)0.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area123.71 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity146.8 m³·mol⁻¹ChemAxon
Polarizability54.72 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0220090000-36a2c153567a3234793bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-4892430000-b1d408a793c7f218bf6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-7952100000-8efbdc5ffb953b4c3e97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6x-0090020000-1806f2576cc6abbb4630Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01rf-3491160000-b2d4f955be7dbd74dd2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9570000000-7315a80973401b9c7bbbSpectrum
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 ID135610155
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available