1,2-Benzenedicarboxamide, N2-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N1-[2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]- (CHEM011455)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:39:01 UTC
Update Date2016-11-09 01:14:23 UTC
Accession NumberCHEM011455
Identification
Common Name1,2-Benzenedicarboxamide, N2-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N1-[2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl]-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N(2)-[1,1-Dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}phthalamideChEBI
N(2)-[1,1-Dimethyl-2-(methylsulphonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}phthalamideGenerator
1-N-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulphonylpropan-2-yl)benzene-1,2-dicarboxamideGenerator
FlubendiamideMeSH
3-iodo-N-(2-Methanesulfonyl-1,1-dmethylethyl)-n'-(2-methyl-4-(1,2,2,2-tetrafluoro-1-trifluoromethylethyl)phenyl)phthalamideMeSH
Chemical FormulaC23H22F7IN2O4S
Average Molecular Mass682.390 g/mol
Monoisotopic Mass682.023 g/mol
CAS Registry Number272451-65-7
IUPAC Name2-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl}-6-iodo-N-(1-methanesulfonyl-2-methylpropan-2-yl)benzene-1-carboximidic acid
Traditional Name2-{[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl}-6-iodo-N-(1-methanesulfonyl-2-methylpropan-2-yl)benzenecarboximidic acid
SMILESCC1=CC(=CC=C1NC(=O)C1=C(C(O)=NC(C)(C)CS(C)(=O)=O)C(I)=CC=C1)C(F)(C(F)(F)F)C(F)(F)F
InChI IdentifierInChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)
InChI KeyZGNITFSDLCMLGI-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
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Benzamide
  • Benzoic acid or derivatives
  • Benzoyl
  • Toluene
  • Halobenzene
  • Iodobenzene
  • Aryl halide
  • Aryl iodide
  • Vinylogous halide
  • Sulfonyl
  • Sulfone
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organoiodide
  • Organofluoride
  • Organohalogen compound
  • Organosulfur compound
  • Alkyl halide
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.0022 g/LALOGPS
logP4.71ALOGPS
logP5.8ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)6.32ChemAxon
pKa (Strongest Basic)2.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area95.83 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity137.2 m³·mol⁻¹ChemAxon
Polarizability52.4 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-004l-1900000000-36476f299db3383aa226Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-00b9-2900000000-8aba1f27e62f3e3a349bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-004l-1900000000-23cae6d0d061cc82b171Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0udi-0090000000-43e79c4d6cd5ce6a2d28Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0udi-0090000000-4e5345ca8985c65ae89cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-002f-0920000000-6de5f80d8083d1e6fb3eSpectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0w29-0290000000-cfed0b51b0b8a04273d9Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0w29-0290000000-5a0f7e35be657f7d73acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000029000-f403a64c2dd61775e2ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f80-0010094000-d74c843a21a0d2d56086Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ugr-1141090000-81dc48dfbf4f4f904beaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-017i-5900007000-d7e9b371994fd7924309Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9201024000-cc18ec8c27c4c9b79595Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9312010000-03399af497926165561cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000049000-c87cbb489305dca1166aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kcs-1152295000-e6da60f443defb9b00e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ai-1091030000-aa9ea3d9e1fedc93df8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000009000-570a932a4b26b3a3fa8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-7421094000-208ba4610bb98aba9cc0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-4982110000-c8cdf55036fa245e1cc3Spectrum
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 LinkFlubendiamide
Chemspider IDNot Available
ChEBI ID38798
PubChem Compound ID11193251
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available