3-[(4-Benzoylpiperazin-1-yl)sulfonyl]benzoic acid , CAS No.447411-92-9

CAS: 447411-92-9 Cat. No.: B1022613 PubChem CID: 1075685

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1C(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)C(=O)O
• IUPAC Name: 3-(4-benzoylpiperazin-1-yl)sulfonylbenzoic acid
• InChIKey: MAKXWEYYRGLODM-UHFFFAOYSA-N
• INCHI: 1S/C18H18N2O5S/c21-17(14-5-2-1-3-6-14)19-9-11-20(12-10-19)26(24,25)16-8-4-7-15(13-16)18(22)23/h1-8,13H,9-12H2,(H,22,23)
• Isómeros SMILES: C1CN(CCN1C(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)C(=O)O
• PubChem CID: 1075685

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzamides Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Piperazines Organosulfonamides Tertiary carboxylic acid amides Sulfonyls Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - 1,4-diazinane - Organosulfonic acid amide - Piperazine - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 374.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 374.094 Da
• Monoisotopic Mass: 374.094 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 616.000
• 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