n-Benzyl-4-sulfamoyl-benzamide , CAS No.107619-27-2

CAS: 107619-27-2 Cat. No.: N667808 Molecular Weight: 290.34

Synonyms

n-benzyl-4-sulfamoyl-benzamide | N-benzyl-4-sulfamoylbenzamide | 1g4o | BDBM12013 | CHEBI:41231 | DTXSID80274429 | HMS3604F04 | 4-(aminosulfonyl)-N-benzylbenzamide | N-benzyl-4-(aminosulfonyl)benzamide | 4-(benzylcarbamoyl)benzenesulfonamide | AKOS0014084

Storage

Room temperature

Specifications

Synonyms

n-benzyl-4-sulfamoyl-benzamide | N-benzyl-4-sulfamoylbenzamide | 1g4o | BDBM12013 | CHEBI:41231 | DTXSID80274429 | HMS3604F04 | 4-(aminosulfonyl)-N-benzylbenzamide | N-benzyl-4-(aminosulfonyl)benzamide | 4-(benzylcarbamoyl)benzenesulfonamide | AKOS0014084

Storage

Room temperature

Product Properties

• ALogP: 0.8

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N
• IUPAC Name: N-benzyl-4-sulfamoylbenzamide
• InChIKey: CZKNSZUJCJHTTM-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)
• Isomeric SMILES: C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)N
• Molecular Weight: 290.34
• Reaxy-Rn: 7036207
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7036207&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - Benzenesulfonamide - Benzenesulfonyl group - Benzoyl - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
• 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

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase 2 (2 Activities)

Discover Target: CA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 290.340 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 290.073 Da
• Monoisotopic Mass: 290.073 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 416.000
• 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