N-(4-{[4-(1-azepanylcarbonyl)-1-piperazinyl]sulfonyl}phenyl)acetamide , CAS No.825607-31-6

CAS: 825607-31-6 Cat. No.: N973754 Molecular Weight: 408.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)N3CCCCCC3
• IUPAC Name: N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
• InChIKey: PJVJDRDZFMQFTO-UHFFFAOYSA-N
• INCHI: 1S/C19H28N4O4S/c1-16(24)20-17-6-8-18(9-7-17)28(26,27)23-14-12-22(13-15-23)19(25)21-10-4-2-3-5-11-21/h6-9H,2-5,10-15H2,1H3,(H,20,24)
• Molecular Weight: 408.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Acetanilides Piperazine carboxamides N-acetylarylamines Benzenesulfonyl compounds Azepanes Organosulfonamides Sulfonyls Acetamides Ureas Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acetanilide - Benzenesulfonamide - N-acetylarylamine - Benzenesulfonyl group - Piperazine-1-carboxamide - Anilide - N-arylamide - Azepane - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Acetamide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxamide group - Carbonic acid derivative - Secondary carboxylic acid amide - Urea - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 408.500 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 408.183 Da
• Monoisotopic Mass: 408.183 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 639.000
• 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