N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide - ≥98% , CAS No.16504-19-1

CAS: 16504-19-1 Cat. No.: N1062415 Molecular Weight: 388.5 PubChem CID: 277548

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=C3
• IUPAC Name: N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide
• InChIKey: KOIVCFKRQUPPKB-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O4S2/c21-25(22,17-7-3-1-4-8-17)19-15-11-13-16(14-12-15)20-26(23,24)18-9-5-2-6-10-18/h1-14,19-20H
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=C3
• PubChem CID: 277548
• Molecular Weight: 388.5

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 Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - 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: 388.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 388.055 Da
• Monoisotopic Mass: 388.055 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 574.000
• 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