2-(N-ethylnonafluorobutanesulfonamido)ethyl N-[5-({[2-(N-ethylnonafluorobutanesulfonamido)ethoxy](hydroxy)methyl}amino)-2-methylphenyl]carbamate (CHEM044138)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:47:28 UTC
Update Date2016-11-09 01:23:04 UTC
Accession NumberCHEM044138
Identification
Common Name2-(N-ethylnonafluorobutanesulfonamido)ethyl N-[5-({[2-(N-ethylnonafluorobutanesulfonamido)ethoxy](hydroxy)methyl}amino)-2-methylphenyl]carbamate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-Ethyl-N-[2-({[3-({[2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulphonamido)ethoxy](hydroxy)methylidene}amino)-4-methylphenyl]amino}(hydroxy)methoxy)ethyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulphonamideGenerator
Chemical FormulaC25H28F18N4O8S2
Average Molecular Mass918.610 g/mol
Monoisotopic Mass918.106 g/mol
CAS Registry Number68608-13-9
IUPAC NameN-ethyl-N-[2-({[3-({[2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethoxy](hydroxy)methylidene}amino)-4-methylphenyl]amino}(hydroxy)methoxy)ethyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
Traditional NameN-ethyl-N-[2-({[3-({[2-(N-ethyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethoxy](hydroxy)methylidene}amino)-4-methylphenyl]amino}(hydroxy)methoxy)ethyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESCCN(CCOC(O)NC1=CC(N=C(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(C)C=C1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C25H28F18N4O8S2/c1-4-46(56(50,51)24(40,41)20(30,31)18(26,27)22(34,35)36)8-10-54-16(48)44-14-7-6-13(3)15(12-14)45-17(49)55-11-9-47(5-2)57(52,53)25(42,43)21(32,33)19(28,29)23(37,38)39/h6-7,12,16,44,48H,4-5,8-11H2,1-3H3,(H,45,49)
InChI KeyNSMGTPZGZBMGJW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentPhenylalkylamines
Alternative Parents
Substituents
  • Phenylalkylamine
  • Secondary aliphatic/aromatic amine
  • Toluene
  • Monocyclic benzene moiety
  • Organic sulfonic acid amide
  • Benzenoid
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Aminosulfonyl compound
  • Sulfonyl
  • Orthocarboxylic acid derivative
  • Alkanolamine
  • Carboximidic acid derivative
  • Secondary amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl fluoride
  • Organic oxide
  • Alkyl halide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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 Solubility0.016 g/LALOGPS
logP5.25ALOGPS
logP7.86ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)2.89ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area158.07 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity159.21 m³·mol⁻¹ChemAxon
Polarizability66.7 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-0002-0033091164-deaa274746dcda0caf92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fza-1194053011-960cee1c25c93974ac2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-1920161010-6114d32e84a365d9cb99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0306092010-c737daa04e700035e4ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mk-2412090020-b41d818b29f0257df012Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6t-1749041010-b2c1f411ec2914dfae2dSpectrum
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