WYE-176182 - ≥98% , CAS No.59923-19-2

CAS: 59923-19-2 Cat. No.: W417983 Fórmula: C₁₃H₁₀N₂O₆S Peso molecular: 322.29 Número CE: 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

Visão geral

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

Specifications

Sinónimos

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

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

• ALogP: 1.841
• Contagem HBD: 1
• Ligação rotativa: 5

Nomes e identificadores

• Pubchem Sid: 488194296
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194296
• Sorrisos canónicos: 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)
• SMILES isoméricas: C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]
• PubChem CID: 3091374
• Peso molecular: 322.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 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