SGK1 inhibitor , CAS No.1426214-51-8

CAS: 1426214-51-8 Cat. No.: S1259917 PubChem CID: 71536970

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)Cl)S(=O)(=O)NC2=CC=C(C=C2)C3=NC4=NNC(=C4N=C3)N
• IUPAC Name: N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2,3-dichlorobenzenesulfonamide
• InChIKey: MBNNXCKHRKSGSU-UHFFFAOYSA-N
• INCHI: 1S/C17H12Cl2N6O2S/c18-11-2-1-3-13(14(11)19)28(26,27)25-10-6-4-9(5-7-10)12-8-21-15-16(20)23-24-17(15)22-12/h1-8,25H,(H3,20,22,23,24)
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)Cl)S(=O)(=O)NC2=CC=C(C=C2)C3=NC4=NNC(=C4N=C3)N
• PubChem CID: 71536970

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 Pyrazolo[3,4-b]pyrazines Benzenesulfonyl compounds Dichlorobenzenes Pyrazines Organosulfonamides Aryl chlorides Pyrazoles Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Primary amines Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Pyrazolo[3,4-b]pyrazine - Benzenesulfonyl group - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyrazine - Organosulfonic acid amide - Azole - Heteroaromatic compound - Pyrazole - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary amine - Organic nitrogen compound - Organic oxygen compound - Amine - Organic oxide - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 435.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 434.012 Da
• Monoisotopic Mass: 434.012 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 642.000
• 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