N-(2,5-Dimethoxy-phenyl)-4-(morpholine-4-sulfonyl)-benzamide , CAS No.313554-93-7

CAS: 313554-93-7 Cat. No.: N965340 Molecular Weight: 406.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)OC)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCOCC3
• IUPAC Name: N-(2,5-dimethoxyphenyl)-4-morpholin-4-ylsulfonylbenzamide
• InChIKey: WXHAEXWSQKNKKL-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2O6S/c1-25-15-5-8-18(26-2)17(13-15)20-19(22)14-3-6-16(7-4-14)28(23,24)21-9-11-27-12-10-21/h3-8,13H,9-12H2,1-2H3,(H,20,22)
• Molecular Weight: 406.500

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: Benzenesulfonamides Dimethoxybenzenes Benzamides Benzenesulfonyl compounds Methoxyanilines Benzoyl derivatives Anisoles Phenoxy compounds Alkyl aryl ethers Morpholines Organosulfonamides Sulfonyls Secondary carboxylic acid amides Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Dimethoxybenzene - P-dimethoxybenzene - Benzenesulfonamide - Methoxyaniline - Benzoic acid or derivatives - Benzenesulfonyl group - Benzamide - Methoxybenzene - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Morpholine - Organosulfonic acid amide - Oxazinane - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Azacycle - Ether - Dialkyl ether - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic 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

• Molecular Weight: 406.500 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 406.12 Da
• Monoisotopic Mass: 406.12 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 608.000
• 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