4-(((2,4-Dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl)amino)benzenesulfonamide , CAS No.370853-58-0

CAS: 370853-58-0 Cat. No.: D934161 Molecular Weight: 366.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC2(CC1)OC(=O)C(=CNC3=CC=C(C=C3)S(=O)(=O)N)C(=O)O2
• IUPAC Name: 4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methylamino]benzenesulfonamide
• InChIKey: AAINWHXBUKJDJF-UHFFFAOYSA-N
• INCHI: 1S/C16H18N2O6S/c17-25(21,22)12-6-4-11(5-7-12)18-10-13-14(19)23-16(24-15(13)20)8-2-1-3-9-16/h4-7,10,18H,1-3,8-9H2,(H2,17,21,22)
• Molecular Weight: 366.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Aniline and substituted anilines Secondary alkylarylamines Ketals 1,3-dioxanes Organosulfonamides Dicarboxylic acids and derivatives Vinylogous amides Aminosulfonyl compounds Enoate esters Amino acids and derivatives Lactones Enamines Oxacyclic compounds Allylamines Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - Ketal - Secondary aliphatic/aromatic amine - Meta-dioxane - Dicarboxylic acid or derivatives - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Lactone - Oxacycle - Allylamine - Acetal - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Enamine - Amine - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
• 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: 366.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 366.089 Da
• Monoisotopic Mass: 366.089 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 645.000
• 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