N-[4-(1-azepanylsulfonyl)phenyl]-2-furamide , CAS No.308293-79-0

CAS: 308293-79-0 Cat. No.: N999765 Molecular Weight: 348.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CO3
• IUPAC Name: N-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-carboxamide
• InChIKey: LZFOFBFQAVQLBZ-UHFFFAOYSA-N
• INCHI: 1S/C17H20N2O4S/c20-17(16-6-5-13-23-16)18-14-7-9-15(10-8-14)24(21,22)19-11-3-1-2-4-12-19/h5-10,13H,1-4,11-12H2,(H,18,20)
• Molecular Weight: 348.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds 2-heteroaryl carboxamides Furoic acid and derivatives Azepanes Organosulfonamides Heteroaromatic compounds Sulfonyls Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - Benzenesulfonamide - Benzenesulfonyl group - 2-heteroaryl carboxamide - Furoic acid or derivatives - Azepane - Organosulfonic acid amide - Furan - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-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: 348.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 348.114 Da
• Monoisotopic Mass: 348.114 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 515.000
• 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