2-(N-ethylnonafluorobutanesulfonamido)ethyl N-(4-{[4-({[2-(N-ethylnonafluorobutanesulfonamido)ethoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamate (CHEM044139)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:47:33 UTC
Update Date2016-11-09 01:23:04 UTC
Accession NumberCHEM044139
Identification
Common Name2-(N-ethylnonafluorobutanesulfonamido)ethyl N-(4-{[4-({[2-(N-ethylnonafluorobutanesulfonamido)ethoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(N-Ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethyl N-(4-{[4-({[2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamic acidGenerator
2-(N-Ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulphonamido)ethyl N-(4-{[4-({[2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulphonamido)ethoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamateGenerator
2-(N-Ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulphonamido)ethyl N-(4-{[4-({[2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulphonamido)ethoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamic acidGenerator
Chemical FormulaC31H30F18N4O8S2
Average Molecular Mass992.690 g/mol
Monoisotopic Mass992.122 g/mol
CAS Registry Number68608-14-0
IUPAC Name2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethyl N-(4-{[4-({[2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamate
Traditional Name2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethyl N-(4-{[4-({[2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethoxy]carbonyl}amino)phenyl]methyl}phenyl)carbamate
SMILESCCN(CCOC(=O)NC1=CC=C(CC2=CC=C(NC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C2)C=C1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C31H30F18N4O8S2/c1-3-52(62(56,57)30(46,47)26(36,37)24(32,33)28(40,41)42)13-15-60-22(54)50-20-9-5-18(6-10-20)17-19-7-11-21(12-8-19)51-23(55)61-16-14-53(4-2)63(58,59)31(48,49)27(38,39)25(34,35)29(43,44)45/h5-12H,3-4,13-17H2,1-2H3,(H,50,54)(H,51,55)
InChI KeyNZFJKENHQWURBX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenylcarbamic acid ester
  • Organic sulfonic acid amide
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Aminosulfonyl compound
  • Carbamic acid ester
  • Sulfonyl
  • Carbonic acid derivative
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • 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 Solubility0.0043 g/LALOGPS
logP6.48ALOGPS
logP9.15ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.83ChemAxon
pKa (Strongest Basic)-0.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area151.42 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity181.6 m³·mol⁻¹ChemAxon
Polarizability75.43 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-00ec-0133023009-4c57419d5cff3f4d9611Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2096001101-0ce67590e5651c8afc9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1911022001-a01d7b2c02e8b86acd32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fk9-1343419315-1fdd19cd90f56783c9e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-4093016003-38c5555bb43f1e9ecd8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0g7i-2964211001-6b1bdf7c41c69fc544d8Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available