N-(4-chlorophenyl)-N-(2-morpholino-2-oxoethyl)benzenesulfonamide - ≥90% , CAS No.337922-50-6

CAS: 337922-50-6 Cat. No.: N983414 Molecular Weight: 394.88 PubChem CID: 1102400

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)CN(C2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=CC=C3
• IUPAC Name: N-(4-chlorophenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
• InChIKey: KNDZSSIKDXQKQQ-UHFFFAOYSA-N
• INCHI: 1S/C18H19ClN2O4S/c19-15-6-8-16(9-7-15)21(14-18(22)20-10-12-25-13-11-20)26(23,24)17-4-2-1-3-5-17/h1-9H,10-14H2
• Isomeric SMILES: C1COCCN1C(=O)CN(C2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=CC=C3
• PubChem CID: 1102400
• Molecular Weight: 394.88

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: Alpha amino acids and derivatives Benzenesulfonamides Benzenesulfonyl compounds Chlorobenzenes Organosulfonamides Aryl chlorides Morpholines Tertiary carboxylic acid amides Aminosulfonyl compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Morpholine - Oxazinane - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Tertiary carboxylic acid amide - Sulfonyl - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen 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: 394.900 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 394.075 Da
• Monoisotopic Mass: 394.075 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 560.000
• 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