4-((6-Bromo-4-phenylquinazolin-2-yl)amino)benzenesulfonamide , CAS No.321968-37-0

CAS: 321968-37-0 Cat. No.: B977403 Molecular Weight: 455.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NC(=NC3=C2C=C(C=C3)Br)NC4=CC=C(C=C4)S(=O)(=O)N
• IUPAC Name: 4-[(6-bromo-4-phenylquinazolin-2-yl)amino]benzenesulfonamide
• InChIKey: RHNBQPJVWMGUTD-UHFFFAOYSA-N
• INCHI: 1S/C20H15BrN4O2S/c21-14-6-11-18-17(12-14)19(13-4-2-1-3-5-13)25-20(24-18)23-15-7-9-16(10-8-15)28(22,26)27/h1-12H,(H2,22,26,27)(H,23,24,25)
• Molecular Weight: 455.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Quinazolinamines Benzenesulfonamides Benzenesulfonyl compounds Aniline and substituted anilines Aminopyrimidines and derivatives Organosulfonamides Aryl bromides Heteroaromatic compounds Aminosulfonyl compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Quinazolinamine - Diazanaphthalene - Benzenesulfonamide - Quinazoline - Benzenesulfonyl group - Aniline or substituted anilines - Aminopyrimidine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Azacycle - Secondary amine - Amine - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 455.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 454.01 Da
• Monoisotopic Mass: 454.01 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 614.000
• 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