N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5-trimethoxybenzamide - ≥98% , CAS No.356076-36-3

CAS: 356076-36-3 Cat. No.: N967883 Peso molecular: 448.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3
• IUPAC Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5-trimethoxybenzamide
• InChIKey: SOWVRVOCMZOUNK-UHFFFAOYSA-N
• INCHI: 1S/C22H28N2O6S/c1-28-19-14-16(15-20(29-2)21(19)30-3)22(25)23-17-8-10-18(11-9-17)31(26,27)24-12-6-4-5-7-13-24/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,23,25)
• Peso molecular: 448.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Benzamides Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Azepanes Organosulfonamides Sulfonyls Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Azepane - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 448.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 448.167 Da
• Monoisotopic Mass: 448.167 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 652.000
• 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