4-((4-bromophenyl)sulfonyl)-2-(furan-2-yl)-N-((tetrahydrofuran-2-yl)methyl)oxazol-5-amine , CAS No.720673-12-1

CAS: 720673-12-1 Cat. No.: B935259 Molecular Weight: 453.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC(OC1)CNC2=C(N=C(O2)C3=CC=CO3)S(=O)(=O)C4=CC=C(C=C4)Br
• IUPAC Name: 4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-N-(oxolan-2-ylmethyl)-1,3-oxazol-5-amine
• InChIKey: SRYJUCPEYWQECV-UHFFFAOYSA-N
• INCHI: 1S/C18H17BrN2O5S/c19-12-5-7-14(8-6-12)27(22,23)18-17(20-11-13-3-1-9-24-13)26-16(21-18)15-4-2-10-25-15/h2,4-8,10,13,20H,1,3,9,11H2
• Molecular Weight: 453.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: 2,4,5-trisubstituted oxazoles Bromobenzenes Aryl bromides Sulfones Oxolanes Heteroaromatic compounds Furans Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - 2,4,5-trisubstituted 1,3-oxazole - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Azole - Heteroaromatic compound - Furan - Sulfonyl - Sulfone - Oxolane - Oxazole - Oxacycle - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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

Chemical and Physical Properties

• Molecular Weight: 453.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 452.004 Da
• Monoisotopic Mass: 452.004 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 593.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1