N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-2-phenoxypropanamide - ≥98% , CAS No.875184-68-2

CAS: 875184-68-2 Cat. No.: N974247 Molecular Weight: 403.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C)OC3=CC=CC=C3
• IUPAC Name: N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-phenoxypropanamide
• InChIKey: XNEWNUBQEZSPPE-UHFFFAOYSA-N
• INCHI: 1S/C20H25N3O4S/c1-16(27-18-6-4-3-5-7-18)20(24)21-17-8-10-19(11-9-17)28(25,26)23-14-12-22(2)13-15-23/h3-11,16H,12-15H2,1-2H3,(H,21,24)
• Molecular Weight: 403.500

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: Anilides Benzenesulfonyl compounds N-arylamides Phenol ethers Phenoxy compounds N-methylpiperazines Alkyl aryl ethers Organosulfonamides Sulfonyls Amino acids and derivatives Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Anilide - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Amine - Organonitrogen compound - Organic oxide - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen 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: 403.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 403.157 Da
• Monoisotopic Mass: 403.157 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 599.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1