N-{2-[4-(methylsulfonyl)piperazino]phenyl}-2-thiophenecarboxamide - ≥90% , CAS No.478260-33-2

CAS: 478260-33-2 Cat. No.: N1005063 Molecular Weight: 365.500

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)N1CCN(CC1)C2=CC=CC=C2NC(=O)C3=CC=CS3
• IUPAC Name: N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
• InChIKey: FDBJCRIYRHVYEK-UHFFFAOYSA-N
• INCHI: 1S/C16H19N3O3S2/c1-24(21,22)19-10-8-18(9-11-19)14-6-3-2-5-13(14)17-16(20)15-7-4-12-23-15/h2-7,12H,8-11H2,1H3,(H,17,20)
• Molecular Weight: 365.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylpiperazines N-arylpiperazines Thiophene carboxamides 2-heteroaryl carboxamides Aniline and substituted anilines Dialkylarylamines Organosulfonamides Organic sulfonamides Heteroaromatic compounds Sulfonyls Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Phenylpiperazine - N-arylpiperazine - 2-heteroaryl carboxamide - Tertiary aliphatic/aromatic amine - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Dialkylarylamine - Aniline or substituted anilines - 1,4-diazinane - Organosulfonic acid amide - Organic sulfonic acid amide - Piperazine - Heteroaromatic compound - Thiophene - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Tertiary amine - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: 365.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 365.087 Da
• Monoisotopic Mass: 365.087 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 541.000
• 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