1,2-Benzenedicarboxamide, N1-[1,1-dimethyl-2-(methylsulfinyl)ethyl]-N2-[2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]- (CHEM043070)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:34:32 UTC
Update Date2026-03-26 19:44:36 UTC
Accession NumberCHEM043070
Identification
Common Name1,2-Benzenedicarboxamide, N1-[1,1-dimethyl-2-(methylsulfinyl)ethyl]-N2-[2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]-
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC23H23F7N2O3S
Average Molecular Mass540.500 g/mol
Monoisotopic Mass540.132 g/mol
CAS Registry Number371771-07-2
IUPAC Name2-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl}-N-(1-methanesulfinyl-2-methylpropan-2-yl)benzene-1-carboximidic acid
Traditional Name2-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl}-N-(1-methanesulfinyl-2-methylpropan-2-yl)benzenecarboximidic acid
SMILESCC1=CC(=CC=C1NC(=O)C1=CC=CC=C1C(O)=NC(C)(C)CS(C)=O)C(F)(C(F)(F)F)C(F)(F)F
InChI IdentifierInChI=1S/C23H23F7N2O3S/c1-13-11-14(21(24,22(25,26)27)23(28,29)30)9-10-17(13)31-18(33)15-7-5-6-8-16(15)19(34)32-20(2,3)12-36(4)35/h5-11H,12H2,1-4H3,(H,31,33)(H,32,34)
InChI KeyBMWUVXGFZUPLIC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Benzamide
  • Benzoic acid or derivatives
  • Benzoyl
  • Toluene
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Sulfoxide
  • Carboxylic acid derivative
  • Sulfinyl compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl fluoride
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alkyl halide
  • 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 Solubility0.027 g/LALOGPS
logP4.25ALOGPS
logP4.76ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.2ChemAxon
pKa (Strongest Basic)3.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area78.76 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity124.61 m³·mol⁻¹ChemAxon
Polarizability47.03 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-0006-0240390000-09443fb105ef77172ed4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067i-0961510000-dc08bfb2ce72f87e1522Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-2932000000-df0f102741fca89deab8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02ti-6900270000-f1d25c008f2e61cae837Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-9112620000-47fa55c7fe48e9d9ea72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fi0-8973100000-9dd5a3e0c0f12a17ff8fSpectrum
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 ID22066255
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available