WYE-176182 - ≥98% , CAS No.59923-19-2

CAS: 59923-19-2 Cat. No.: W417983 Formula: C₁₃H₁₀N₂O₆S Molecular Weight: 322.29 EC Number: 175-591-2 PubChem CID: 3091374

GRADE & PURITY ≥98%

Synonyms

EN300-00314 | BB 0218743 | 4-{[(3-nitrophenyl)sulfonyl]amino}benzoic acid | 4-(3-Nitrophenylsulfonamido)benzoicacid | AKOS000114684 | DTXSID10389075 | Z45512285 | SR-01000360937-1 | SR-01000360937 | EU-0084221 | 4-(3-NITRO-BENZENESULFONYLAMINO)-BENZOICACI

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

inhibition effect on apical sodium-dependent bile acid transporter (ASBT) in cell level; PPAR agonist;

Specifications

Synonyms

EN300-00314 | BB 0218743 | 4-{[(3-nitrophenyl)sulfonyl]amino}benzoic acid | 4-(3-Nitrophenylsulfonamido)benzoicacid | AKOS000114684 | DTXSID10389075 | Z45512285 | SR-01000360937-1 | SR-01000360937 | EU-0084221 | 4-(3-NITRO-BENZENESULFONYLAMINO)-BENZOICACI

Specifications & Purity

≥98%

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.

Purity

≥98%

Product Properties

ALogP

1.841

HBD Count

1

Rotatable Bond

5

Names and Identifiers

Pubchem Sid

488194296

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194296

Canonical Smiles

C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]

IUPAC Name

4-[(3-nitrophenyl)sulfonylamino]benzoic acid

InChIKey

CXOGYGMKNVZTHS-UHFFFAOYSA-N

INCHI

1S/C13H10N2O6S/c16-13(17)9-4-6-10(7-5-9)14-22(20,21)12-3-1-2-11(8-12)15(18)19/h1-8,14H,(H,16,17)

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]

PubChem CID

3091374

Molecular Weight

322.29

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 Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Organosulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Carboxylic acid - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 322.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 322.026 Da
• Monoisotopic Mass: 322.026 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 516.000
• 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