2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid - ≥98% , CAS No.1245644-35-2

CAS: 1245644-35-2 Cat. No.: E302289 Molecular Weight: 342.411

GRADE & PURITY ≥98%

Synonyms

2-Ethoxy-5-(4-ethylpiperazine-1-sulfonyl)benzoic acid | E82333 | 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid | DTXSID60591626 | Benzoic acid, 2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]- | 1245644-35-2 | 2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulf

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

2-Ethoxy-5-(4-ethylpiperazine-1-sulfonyl)benzoic acid | E82333 | 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid | DTXSID60591626 | Benzoic acid, 2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]- | 1245644-35-2 | 2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulf

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199569
• Canonical Smiles: CCN1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OCC)C(=O)O
• IUPAC Name: 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylbenzoic acid
• InChIKey: UEQCATIDIDTXNZ-UHFFFAOYSA-N
• INCHI: 1S/C15H22N2O5S/c1-3-16-7-9-17(10-8-16)23(20,21)12-5-6-14(22-4-2)13(11-12)15(18)19/h5-6,11H,3-4,7-10H2,1-2H3,(H,18,19)
• Isomeric SMILES: CCN1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OCC)C(=O)O
• Molecular Weight: 342.411
• Reaxy-Rn: 14167821
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14167821&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzoic acids Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Benzoyl derivatives N-alkylpiperazines Alkyl aryl ethers Organosulfonamides Sulfonyls Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - N-alkylpiperazine - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 342.400 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 342.125 Da
• Monoisotopic Mass: 342.125 Da
• Topological Polar Surface Area: 95.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 496.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1