2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)benzoic acid (CHEM044975)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:43:54 UTC
Update Date2016-11-09 01:23:15 UTC
Accession NumberCHEM044975
Identification
Common Name2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)benzoic acid
ClassSmall Molecule
DescriptionA 4-ethoxy-3-carboxybenzenesulfonamide in which the sulfonamide nitrogen is a member of a piperazine ring.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoateGenerator
2-Ethoxy-5-(4-methylpiperazin-1-yl)sulphonylbenzoateGenerator
2-Ethoxy-5-(4-methylpiperazin-1-yl)sulphonylbenzoic acidGenerator
2-Ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoateGenerator
2-Ethoxy-5-[(4-methylpiperazin-1-yl)sulphonyl]benzoateGenerator
2-Ethoxy-5-[(4-methylpiperazin-1-yl)sulphonyl]benzoic acidGenerator
Chemical FormulaC14H20N2O5S
Average Molecular Mass328.380 g/mol
Monoisotopic Mass328.109 g/mol
CAS Registry Number194602-23-8
IUPAC Name2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid
Traditional Name2-ethoxy-5-(4-methylpiperazin-1-ylsulfonyl)benzoic acid
SMILESCCOC1=C(C=C(C=C1)S(=O)(=O)N1CCN(C)CC1)C(O)=O
InChI IdentifierInChI=1S/C14H20N2O5S/c1-3-21-13-5-4-11(10-12(13)14(17)18)22(19,20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3,(H,17,18)
InChI KeyTXKSEEXWAGLOIY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzoic acid or derivatives
  • Benzenesulfonyl group
  • Benzoic acid
  • Phenoxy compound
  • Phenol ether
  • Benzoyl
  • Alkyl aryl ether
  • N-methylpiperazine
  • N-alkylpiperazine
  • Piperazine
  • Organosulfonic acid amide
  • 1,4-diazinane
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Tertiary amine
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Amino acid
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility3.31 g/LALOGPS
logP0.5ALOGPS
logP-1.7ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)6.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area87.15 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity82.53 m³·mol⁻¹ChemAxon
Polarizability32.47 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0139000000-017a4df5386edd063ae6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08ir-2695000000-609ea98ec9b7b31e76fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-8910000000-6a814b5db9d5466a0060Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0069000000-4011d1afdea7861ce1daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-1390000000-0bf15d959037dd7eb1eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ik9-7890000000-5992f844e3a8989c02ccSpectrum
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 ID59007
PubChem Compound ID12134865
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available