N-(4-{[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide - ≥98% , CAS No.326901-98-8

CAS: 326901-98-8 Cat. No.: N988183 Molecular Weight: 389.500

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)C3=CC=CC=C3OC
• IUPAC Name: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]acetamide
• InChIKey: ISQIUOSWILTEAM-UHFFFAOYSA-N
• INCHI: 1S/C19H23N3O4S/c1-15(23)20-16-7-9-17(10-8-16)27(24,25)22-13-11-21(12-14-22)18-5-3-4-6-19(18)26-2/h3-10H,11-14H2,1-2H3,(H,20,23)
• Molecular Weight: 389.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzenesulfonamides Acetanilides Aminophenyl ethers Benzenesulfonyl compounds Methoxyanilines N-acetylarylamines Anisoles Phenoxy compounds Dialkylarylamines Methoxybenzenes Alkyl aryl ethers Organosulfonamides Sulfonyls Acetamides Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Acetanilide - Benzenesulfonamide - Aminophenyl ether - Anilide - N-acetylarylamine - Methoxyaniline - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Phenoxy compound - Phenol ether - Methoxybenzene - Anisole - Aniline or substituted anilines - Alkyl aryl ether - Organosulfonic acid amide - Monocyclic benzene moiety - Benzenoid - Acetamide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Secondary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 389.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 389.141 Da
• Monoisotopic Mass: 389.141 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 591.000
• 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