Tripamide (CHEM020810)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 07:27:04 UTC
Update Date2016-11-09 01:16:16 UTC
Accession NumberCHEM020810
Identification
Common NameTripamide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[(1S,2S,6R)-4-Azatricyclo[5.2.1.0,]decan-4-yl]-4-chloro-3-sulfamoylbenzene-1-carboximidateGenerator
N-[(1S,2S,6R)-4-Azatricyclo[5.2.1.0,]decan-4-yl]-4-chloro-3-sulphamoylbenzene-1-carboximidateGenerator
N-[(1S,2S,6R)-4-Azatricyclo[5.2.1.0,]decan-4-yl]-4-chloro-3-sulphamoylbenzene-1-carboximidic acidGenerator
TripamideMeSH
N-(4-azo-endo-tricyclo(5.2.1.0.(2.6))-Decan)-4-chloro-3-sulfamoylbenzamideMeSH
N-[(1S,2S,6R)-4-Azatricyclo[5.2.1.0²,⁶]decan-4-yl]-4-chloro-3-sulfamoylbenzene-1-carboximidateGenerator
N-[(1S,2S,6R)-4-Azatricyclo[5.2.1.0²,⁶]decan-4-yl]-4-chloro-3-sulphamoylbenzene-1-carboximidateGenerator
N-[(1S,2S,6R)-4-Azatricyclo[5.2.1.0²,⁶]decan-4-yl]-4-chloro-3-sulphamoylbenzene-1-carboximidic acidGenerator
Chemical FormulaC16H20ClN3O3S
Average Molecular Mass369.860 g/mol
Monoisotopic Mass369.091 g/mol
CAS Registry Number73803-48-2
IUPAC NameN-[(1S,2S,6R)-4-azatricyclo[5.2.1.0²,⁶]decan-4-yl]-4-chloro-3-sulfamoylbenzene-1-carboximidic acid
Traditional NameN-[(1S,2S,6R)-4-azatricyclo[5.2.1.0²,⁶]decan-4-yl]-4-chloro-3-sulfamoylbenzenecarboximidic acid
SMILES[H]C12CC[C@@]([H])(C1)[C@]1([H])CN(C[C@]21[H])N=C(O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
InChI IdentifierInChI=1S/C16H20ClN3O3S/c17-14-4-3-11(6-15(14)24(18,22)23)16(21)19-20-7-12-9-1-2-10(5-9)13(12)8-20/h3-4,6,9-10,12-13H,1-2,5,7-8H2,(H,19,21)(H2,18,22,23)/t9-,10?,12-,13+/m0/s1
InChI KeyUHLOVGKIEARANS-FZMOHWGLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • 4-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • Benzenesulfonamide
  • Aromatic monoterpenoid
  • Benzenesulfonyl group
  • Benzoic acid or derivatives
  • Isoindoline
  • Isoindole or derivatives
  • Benzoyl
  • Halobenzene
  • Chlorobenzene
  • Benzenoid
  • Aryl chloride
  • Organosulfonic acid amide
  • Aryl halide
  • Monocyclic benzene moiety
  • Pyrrolidine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Carboxylic acid hydrazide
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Azacycle
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organohalogen compound
  • 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 Solubility0.029 g/LALOGPS
logP2.23ALOGPS
logP1.95ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.13ChemAxon
pKa (Strongest Basic)1.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area95.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.29 m³·mol⁻¹ChemAxon
Polarizability36.97 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0209000000-39878505cd50bfb2fe74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-0896000000-117659e2b85ff7fe1425Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ko-9620000000-cc36434d6e31bcbdc2a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1119000000-0256d742b0eea701db50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-9746000000-ea11d2a8df7c107d30a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-aa669fd3fd4403db47c6Spectrum
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 ID72187527
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available