E 7820 - ≥98%(HPLC) , CAS No.289483-69-8

CAS: 289483-69-8 Cat. No.: E286989 Formule: C₁₇H₁₂N₄O₂S Poids moléculaire: 336.37

GRADE & PURITY ≥98%(HPLC)

Synonyms

DTXSID20183142 | LWGUASZLXHYWIV-UHFFFAOYSA-N | T2402 | 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide | AC-36189 | HY-113248 | O6M | HY-14571 | Q27290435 | s3838 | FT-0714239 | 8-N-Boc-5,6,7,8-Tetrahydro-1,8-Naphthyridin-2-propoinicacid | F2

Storage

Conserver à -20°C

Shipped In

Glacière + blocs de glace

Specifications

Synonymes

DTXSID20183142 | LWGUASZLXHYWIV-UHFFFAOYSA-N | T2402 | 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide | AC-36189 | HY-113248 | O6M | HY-14571 | Q27290435 | s3838 | FT-0714239 | 8-N-Boc-5,6,7,8-Tetrahydro-1,8-Naphthyridin-2-propoinicacid | F2

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

inhibiteur de l'α2-intégrine. Inhibe l'angiogenèse in vitro (IC50= 0,11 - 0,25 μM). Inhibe également la croissance des lignées cellulaires du cancer colorectal humain. Améliore l'efficacité de l'erlotinib dans un modèle de xénogreffe de cancer du poumon n

Conditions de stockage de stockage

Conserver à -20°C

Expédié en

Glacière + blocs de glace

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

528764322

Sourires canoniques

CC1=C2C(=CNC2=C(C=C1)NS(=O)(=O)C3=CC=CC(=C3)C#N)C#N

IUPAC Name

3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide

InChIKey

LWGUASZLXHYWIV-UHFFFAOYSA-N

INCHI

1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3

Isomères SMILES

CC1=C2C(=CNC2=C(C=C1)NS(=O)(=O)C3=CC=CC(=C3)C#N)C#N

Poids moléculaire

336.37

Reaxy-Rn

11343176

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11343176&ln=

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 Indoles Benzenesulfonyl compounds Benzonitriles Substituted pyrroles Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Indole - Indole or derivatives - Benzenesulfonyl group - Benzonitrile - Substituted pyrrole - Organosulfonic acid amide - Pyrrole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Nitrile - Azacycle - Carbonitrile - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 33.64, Max Conc. mM: 100
• Poids moléculaire: 336.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 336.068 Da
• Monoisotopic Mass: 336.068 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 668.000
• 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