N-{4-[(4-{[4-(acetylamino)phenyl]sulfonyl}-1,4-diazepan-1-yl)sulfonyl]phenyl}acetamide - ≥90% , CAS No.547722-10-1

CAS: 547722-10-1 Cat. No.: N973768 Molecular Weight: 494.59 PubChem CID: 1313295

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C
• IUPAC Name: N-[4-[[4-(4-acetamidophenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
• InChIKey: HSNHZTDASSVGIB-UHFFFAOYSA-N
• INCHI: 1S/C21H26N4O6S2/c1-16(26)22-18-4-8-20(9-5-18)32(28,29)24-12-3-13-25(15-14-24)33(30,31)21-10-6-19(7-11-21)23-17(2)27/h4-11H,3,12-15H2,1-2H3,(H,22,26)(H,23,27)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C
• PubChem CID: 1313295
• Molecular Weight: 494.59

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 N-acetylarylamines Benzenesulfonyl compounds 1,4-diazepanes Organosulfonamides Sulfonyls Acetamides 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 - Anilide - N-arylamide - 1,4-diazepane - Diazepane - Organosulfonic acid amide - Acetamide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen 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: 494.600 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 494.129 Da
• Monoisotopic Mass: 494.129 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 822.000
• 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