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

CAS: 289483-69-8 Cat. No.: E286989 Fórmula: C₁₇H₁₂N₄O₂S Peso molecular: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

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

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

α2integrin inhibitor. Inhibits angiogenesisin vitro(IC50= 0.11 - 0.25 μM). Also inhibits growth of human colorectal cancer cell lines. Enhances efficacy of erlotinib in a non-small-cell lung cancer xenograft model. Also acts as a molecular glue to induce

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%(HPLC)

Nombres e identificadores

Pubchem Sid

528764322

Sonrisas canónicas

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

Isómeros SMILES

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

Peso molecular

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
    • Clase Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 33.64, Max Conc. mM: 100
• Peso molecular: 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