5-(2,4-Dimethyl-benzenesulfonylamino)-2-methyl-naphtho[1,2-b]furan-3-carboxylic , CAS No.301315-26-4

CAS: 301315-26-4 Cat. No.: D1235926 Molecular Weight: 484.6

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)S(=O)(=O)NC2=CC3=C(C4=CC=CC=C42)OC(=C3C(=O)NC5=CC=CC=C5)C)C
• IUPAC Name: 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methyl-N-phenylbenzo[g][1]benzofuran-3-carboxamide
• InChIKey: WNWBHCMQSHVVHS-UHFFFAOYSA-N
• INCHI: 1S/C28H24N2O4S/c1-17-13-14-25(18(2)15-17)35(32,33)30-24-16-23-26(28(31)29-20-9-5-4-6-10-20)19(3)34-27(23)22-12-8-7-11-21(22)24/h4-16,30H,1-3H3,(H,29,31)
• Molecular Weight: 484.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 3-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 3-furanilides
• Alternative Parents: Naphthofurans Sulfanilides Benzenesulfonamides Naphthalenes Benzenesulfonyl compounds Benzofurans m-Xylenes Furan-3-carboxylic acid and derivatives Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Secondary carboxylic acid amides Oxacyclic compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-furanilide - Naphthofuran - Benzenesulfonamide - Naphthalene - Sulfanilide - Benzofuran - Benzenesulfonyl group - Furoic acid or derivatives - Furan-3-carboxylic acid or derivatives - M-xylene - Xylene - Organosulfonic acid amide - Furan - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Aminosulfonyl compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 3-position with an anilide.
• 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: 484.600 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 484.146 Da
• Monoisotopic Mass: 484.146 Da
• Topological Polar Surface Area: 96.800 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 852.000
• 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