WAY-303292 - ≥98% , CAS No.333441-11-5

CAS: 333441-11-5 Cat. No.: W418467 Molecular Weight: 277.29574 PubChem CID: 774088

GRADE & PURITY ≥98%

Synonyms

N-(Benzo[d][1,3]dioxol-5-yl)benzenesulfonamide | N-(1,3-benzodioxol-5-yl)benzenesulfonamide | N-Benzo[1,3]dioxol-5-yl-benzenesulfonamide

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

inhibitors of B-Raf kinase

Specifications

Synonyms

N-(Benzo[d][1, 3]dioxol-5-yl)benzenesulfonamide | N-(1, 3-benzodioxol-5-yl)benzenesulfonamide | N-Benzo[1, 3]dioxol-5-yl-benzenesulfonamide

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Product Properties

• ALogP: 2.085
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 504760130
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760130
• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3
• IUPAC Name: N-(1,3-benzodioxol-5-yl)benzenesulfonamide
• InChIKey: WEZOCEUXNBHQRC-UHFFFAOYSA-N
• INCHI: 1S/C13H11NO4S/c15-19(16,11-4-2-1-3-5-11)14-10-6-7-12-13(8-10)18-9-17-12/h1-8,14H,9H2
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3
• PubChem CID: 774088
• Molecular Weight: 277.29574

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 Benzodioxoles Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Oxacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzodioxole - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Acetal - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic 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

Associated Targets(Human)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• DMSO(mM) Max Solubility: 10
• Molecular Weight: 277.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 277.041 Da
• Monoisotopic Mass: 277.041 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 399.000
• 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