3-[(4-Benzylpiperazin-1-yl)sulfonyl]benzoic acid - ≥95% , CAS No.327072-92-4

CAS: 327072-92-4 Cat. No.: B1023496 EC Number: 874-070-3 PubChem CID: 2318448

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)C(=O)O
• IUPAC Name: 3-(4-benzylpiperazin-1-yl)sulfonylbenzoic acid
• InChIKey: DXJNRHDOUFXHOZ-UHFFFAOYSA-N
• INCHI: 1S/C18H20N2O4S/c21-18(22)16-7-4-8-17(13-16)25(23,24)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,22)
• Isomeric SMILES: C1CN(CCN1CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)C(=O)O
• Alternate CAS: 327072-92-4
• PubChem CID: 2318448

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: Benzenesulfonyl compounds Benzoic acids Phenylmethylamines Benzoyl derivatives Benzylamines Aralkylamines N-alkylpiperazines Organosulfonamides Sulfonyls Trialkylamines Amino acids Carboxylic acid salts Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Organic salts Organic zwitterions Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - 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 - Carboxylic acid salt - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Hydrocarbon derivative - Organic zwitterion - Organic nitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen 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: 360.400 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 360.114 Da
• Monoisotopic Mass: 360.114 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 546.000
• 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