2-[(4-ethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide , CAS No.377756-79-1

CAS: 377756-79-1 Cat. No.: E1230480 Molecular Weight: 404.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC3CCCO3
• IUPAC Name: 2-[(4-ethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
• InChIKey: JYGIRNNTSYDSCV-UHFFFAOYSA-N
• INCHI: 1S/C20H24N2O5S/c1-2-26-15-9-11-17(12-10-15)28(24,25)22-19-8-4-3-7-18(19)20(23)21-14-16-6-5-13-27-16/h3-4,7-12,16,22H,2,5-6,13-14H2,1H3,(H,21,23)
• Molecular Weight: 404.5

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 Benzoyl derivatives Phenol ethers Phenoxy compounds Alkyl aryl ethers Organosulfonamides Tetrahydrofurans Aminosulfonyl compounds Vinylogous amides Secondary carboxylic acid amides Dialkyl ethers Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfanilide - Benzenesulfonamide - Benzenesulfonyl group - Benzamide - Benzoic acid or derivatives - Phenol ether - Benzoyl - Phenoxy compound - Alkyl aryl ether - Organosulfonic acid amide - Vinylogous amide - Aminosulfonyl compound - Tetrahydrofuran - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - 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: 404.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 404.141 Da
• Monoisotopic Mass: 404.141 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 598.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1