N-(5-chloro-2,4-dimethoxyphenyl)-4-[[5-[(diethylamino)sulphonyl]-2-methoxyphenyl]azo]-3-hydroxynaphthalene-2-carboxamide (CHEM045388)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:12:28 UTC
Update Date2016-11-09 01:23:20 UTC
Accession NumberCHEM045388
Identification
Common NameN-(5-chloro-2,4-dimethoxyphenyl)-4-[[5-[(diethylamino)sulphonyl]-2-methoxyphenyl]azo]-3-hydroxynaphthalene-2-carboxamide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4E)-N-(5-Chloro-2,4-dimethoxyphenyl)-4-{2-[5-(diethylsulfamoyl)-2-methoxyphenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
(4E)-N-(5-Chloro-2,4-dimethoxyphenyl)-4-{2-[5-(diethylsulphamoyl)-2-methoxyphenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
(4E)-N-(5-Chloro-2,4-dimethoxyphenyl)-4-{2-[5-(diethylsulphamoyl)-2-methoxyphenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidic acidGenerator
Chemical FormulaC30H31ClN4O7S
Average Molecular Mass627.110 g/mol
Monoisotopic Mass626.160 g/mol
CAS Registry Number6410-41-9
IUPAC Name(4E)-N-(5-chloro-2,4-dimethoxyphenyl)-4-{2-[5-(diethylsulfamoyl)-2-methoxyphenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4E)-N-(5-chloro-2,4-dimethoxyphenyl)-4-{2-[5-(diethylsulfamoyl)-2-methoxyphenyl]hydrazin-1-ylidene}-3-oxonaphthalene-2-carboximidic acid
SMILESCCN(CC)S(=O)(=O)C1=CC(N\N=C2\C(=O)C(=CC3=CC=CC=C23)C(O)=NC2=C(OC)C=C(OC)C(Cl)=C2)=C(OC)C=C1
InChI IdentifierInChI=1S/C30H31ClN4O7S/c1-6-35(7-2)43(38,39)19-12-13-25(40-3)24(15-19)33-34-28-20-11-9-8-10-18(20)14-21(29(28)36)30(37)32-23-16-22(31)26(41-4)17-27(23)42-5/h8-17,33H,6-7H2,1-5H3,(H,32,37)/b34-28+
InChI KeyOGCJONWNAAHWSZ-CDSHQWRTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids and derivatives
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid or derivatives
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Methoxyaniline
  • Anilide
  • Phenoxy compound
  • Methoxybenzene
  • N-arylamide
  • Phenylhydrazine
  • Phenol ether
  • Anisole
  • Halobenzene
  • Chlorobenzene
  • Alkyl aryl ether
  • Organosulfonic acid amide
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Hydrazone
  • Ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • 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 Solubility0.0013 g/LALOGPS
logP4.99ALOGPS
logP5.72ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)1.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area139.12 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity168.65 m³·mol⁻¹ChemAxon
Polarizability65.07 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-004i-0221139000-22c4fd61dbbd06803171Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2619010000-1541b497f9abe687892fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0076-7936100000-4d50212c51551610fd22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0033009000-ef8dedf040936ed46675Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-1970010000-68ea438e689440876effSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ri-3918000000-b33ccaa2e2c386792682Spectrum
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 ID6537816
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available