N-{2-[4-(but-2-yn-1-yloxy)benzenesulfonyl]-1-[4-(methanesulfonamidomethyl)phenyl]ethyl}-N-hydroxyformamide - ≥99% , CAS No.1365803-52-6

CAS: 1365803-52-6 Cat. No.: N980138 Molecular Weight: 480.55 EC Number: 828-030-7 PubChem CID: 56598918

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC#CCOC1=CC=C(C=C1)S(=O)(=O)CC(C2=CC=C(C=C2)CNS(=O)(=O)C)N(C=O)O
• IUPAC Name: N-[2-(4-but-2-ynoxyphenyl)sulfonyl-1-[4-(methanesulfonamidomethyl)phenyl]ethyl]-N-hydroxyformamide
• InChIKey: VIWDSTUVCAZZDF-UHFFFAOYSA-N
• INCHI: 1S/C21H24N2O7S2/c1-3-4-13-30-19-9-11-20(12-10-19)32(28,29)15-21(23(25)16-24)18-7-5-17(6-8-18)14-22-31(2,26)27/h5-12,16,21-22,25H,13-15H2,1-2H3
• Isomeric SMILES: CC#CCOC1=CC=C(C=C1)S(=O)(=O)CC(C2=CC=C(C=C2)CNS(=O)(=O)C)N(C=O)O
• PubChem CID: 56598918
• Molecular Weight: 480.55

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Organosulfonamides Organic sulfonamides Sulfones Aminosulfonyl compounds Hydroxamic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Organic sulfonic acid amide - Organosulfonic acid amide - Sulfone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Hydroxamic acid - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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: 480.600 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 480.102 Da
• Monoisotopic Mass: 480.102 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 865.000
• 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