Benzamide, N-(4-bromophenyl)-3-(((4-bromophenyl)amino)sulfonyl) , CAS No.300670-16-0

CAS: 300670-16-0 Cat. No.: B1066109 Molecular Weight: 510.2 EC Number: 636-913-1 PubChem CID: 1076689

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Product Properties

• pKa: pKa: 7.49 (Predicted)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)Br)C(=O)NC3=CC=C(C=C3)Br
• IUPAC Name: N-(4-bromophenyl)-3-[(4-bromophenyl)sulfamoyl]benzamide
• InChIKey: SJJKUNDBFWUAQB-UHFFFAOYSA-N
• INCHI: 1S/C19H14Br2N2O3S/c20-14-4-8-16(9-5-14)22-19(24)13-2-1-3-18(12-13)27(25,26)23-17-10-6-15(21)7-11-17/h1-12,23H,(H,22,24)
• Isomeric SMILES: C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)Br)C(=O)NC3=CC=C(C=C3)Br
• WGK Germany: 3
• PubChem CID: 1076689
• Molecular Weight: 510.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzamides Benzenesulfonyl compounds Benzoyl derivatives Bromobenzenes Organosulfonamides Aryl bromides Aminosulfonyl compounds Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Sulfanilide - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

• Refractive Index: n20D1.70 (Predicted)
• Molecular Weight: 510.200 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 509.907 Da
• Monoisotopic Mass: 507.909 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 595.000
• 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