N-(4-{[4-(2-furoyl)-1-piperazinyl]carbonyl}phenyl)-3-methoxybenzenesulfonamide , CAS No.690962-51-7

CAS: 690962-51-7 Cat. No.: N973685 Molecular Weight: 469.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)N3CCN(CC3)C(=O)C4=CC=CO4
• IUPAC Name: N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methoxybenzenesulfonamide
• InChIKey: ZQXMHIGTNCXFHX-UHFFFAOYSA-N
• INCHI: 1S/C23H23N3O6S/c1-31-19-4-2-5-20(16-19)33(29,30)24-18-9-7-17(8-10-18)22(27)25-11-13-26(14-12-25)23(28)21-6-3-15-32-21/h2-10,15-16,24H,11-14H2,1H3
• Molecular Weight: 469.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Benzamides Benzenesulfonyl compounds 2-heteroaryl carboxamides Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Furoic acid and derivatives Alkyl aryl ethers Piperazines Organosulfonamides Tertiary carboxylic acid amides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - 2-heteroaryl carboxamide - Furoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Heteroaromatic compound - Furan - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Tertiary carboxylic acid amide - Sulfonyl - Carboxamide group - Ether - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 469.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 469.131 Da
• Monoisotopic Mass: 469.131 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 785.000
• 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