2-Naphthalenecarboxamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[[2-methoxy-5-methyl-4-[(methylamino)sulfonyl]phenyl]azo]- (CHEM012588)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:58:20 UTC
Update Date2016-11-09 01:14:36 UTC
Accession NumberCHEM012588
Identification
Common Name2-Naphthalenecarboxamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[[2-methoxy-5-methyl-4-[(methylamino)sulfonyl]phenyl]azo]-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4Z)-N-(2-Hydroxy-1H-1,3-benzodiazol-6-yl)-4-{2-[2-methoxy-5-methyl-4-(methylsulfamoyl)phenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
(4Z)-N-(2-Hydroxy-1H-1,3-benzodiazol-6-yl)-4-{2-[2-methoxy-5-methyl-4-(methylsulphamoyl)phenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
(4Z)-N-(2-Hydroxy-1H-1,3-benzodiazol-6-yl)-4-{2-[2-methoxy-5-methyl-4-(methylsulphamoyl)phenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidic acidGenerator
Chemical FormulaC27H24N6O6S
Average Molecular Mass560.590 g/mol
Monoisotopic Mass560.148 g/mol
CAS Registry Number51920-12-8
IUPAC Name(4Z)-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-4-{2-[2-methoxy-5-methyl-4-(methylsulfamoyl)phenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4Z)-N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-4-{2-[2-methoxy-5-methyl-4-(methylsulfamoyl)phenyl]hydrazin-1-ylidene}-3-oxonaphthalene-2-carboximidic acid
SMILESCNS(=O)(=O)C1=C(C)C=C(N\N=C2/C(=O)C(=CC3=CC=CC=C23)C(O)=NC2=CC3=C(C=C2)N=C(O)N3)C(OC)=C1
InChI IdentifierInChI=1S/C27H24N6O6S/c1-14-10-21(22(39-3)13-23(14)40(37,38)28-2)32-33-24-17-7-5-4-6-15(17)11-18(25(24)34)26(35)29-16-8-9-19-20(12-16)31-27(36)30-19/h4-13,28,32H,1-3H3,(H,29,35)(H2,30,31,36)/b33-24-
InChI KeyICDJQHYMSIFZRR-GIBOGKFOSA-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
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Methoxyaniline
  • Benzimidazole
  • Phenoxy compound
  • Methoxybenzene
  • N-arylamide
  • Phenylhydrazine
  • Phenol ether
  • Anisole
  • Toluene
  • Alkyl aryl ether
  • Organosulfonic acid amide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Imidazole
  • Azole
  • Cyclic ketone
  • Urea
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Hydrazone
  • Ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0092 g/LALOGPS
logP3.36ALOGPS
logP4.32ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)3.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area178.36 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity151.93 m³·mol⁻¹ChemAxon
Polarizability58.24 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-03dj-0211090000-8930136ba056ae23343dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1639010000-4585ca72c8a4d635cfb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-1914100000-66a555e58b42a7b8b048Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0024090000-7c2d8fb3d93ccdbe1844Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-2713090000-5f5452e493051cea0190Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2942000000-5ae3011919b1b83b6468Spectrum
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 ID9576223
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available