N-(4-((4-(4-methoxybenzoyl)piperazin-1-yl)sulfonyl)phenyl)acetamide - ≥98% , CAS No.428851-34-7

CAS: 428851-34-7 Cat. No.: N938102 Molecular Weight: 417.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)OC
• IUPAC Name: N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide
• InChIKey: PQBTZJAJBKSYLC-UHFFFAOYSA-N
• INCHI: 1S/C20H23N3O5S/c1-15(24)21-17-5-9-19(10-6-17)29(26,27)23-13-11-22(12-14-23)20(25)16-3-7-18(28-2)8-4-16/h3-10H,11-14H2,1-2H3,(H,21,24)
• Molecular Weight: 417.500

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 Benzamides Benzenesulfonyl compounds N-acetylarylamines Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Piperazines Organosulfonamides Tertiary carboxylic acid amides Sulfonyls Acetamides Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Acetanilide - Anilide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzamide - N-acetylarylamine - Methoxybenzene - Benzoyl - Phenol ether - N-arylamide - Anisole - Phenoxy compound - Alkyl aryl ether - Piperazine - Organosulfonic acid amide - 1,4-diazinane - Acetamide - Tertiary carboxylic acid amide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Ether - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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: 417.500 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 417.136 Da
• Monoisotopic Mass: 417.136 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 669.000
• 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