N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide , CAS No.690245-08-0

CAS: 690245-08-0 Cat. No.: N936898 Molecular Weight: 468.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)C)S(=O)(=O)NC2=CC=C(C=C2)C(=O)NCCC3=CC(=C(C=C3)OC)OC
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
• InChIKey: RWZSGHWRRYPBAV-UHFFFAOYSA-N
• INCHI: 1S/C25H28N2O5S/c1-17-5-6-18(2)24(15-17)33(29,30)27-21-10-8-20(9-11-21)25(28)26-14-13-19-7-12-22(31-3)23(16-19)32-4/h5-12,15-16,27H,13-14H2,1-4H3,(H,26,28)
• Molecular Weight: 468.600

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 Dimethoxybenzenes Benzamides Benzenesulfonyl compounds p-Xylenes Phenoxy compounds Anisoles Benzoyl derivatives Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Secondary carboxylic acid amides Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Dimethoxybenzene - O-dimethoxybenzene - Benzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzamide - Xylene - Methoxybenzene - Anisole - Phenoxy compound - P-xylene - Benzoyl - Phenol ether - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic homomonocyclic 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: 468.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 468.172 Da
• Monoisotopic Mass: 468.172 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 717.000
• 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