WYE-176182 - 10mM in DMSO , CAS No.59923-19-2

CAS: 59923-19-2 Cat. No.: W424987 Formule: C₁₃H₁₀N₂O₆S Poids moléculaire: 322.29 Numéro CE: 175-591-2 PubChem CID: 3091374

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

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

Specifications

Synonymes

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

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

ALogP

1.841

Nombre de HBD

1

Liaison rotative

5

Noms et identifiants

Pubchem Sid

528768473

Sourires canoniques

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)

Isomères SMILES

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

PubChem CID

3091374

Poids moléculaire

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
• 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 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