Ro 04-6790 dihydrochloride - ≥98% , CAS No.1197333-95-1

CAS: 1197333-95-1 Cat. No.: R1037780 PubChem CID: 11957681

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N.Cl.Cl
• IUPAC Name: 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide;dihydrochloride
• InChIKey: QOAXXMSJHQHSFV-UHFFFAOYSA-N
• INCHI: 1S/C12H16N6O2S.2ClH/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9;;/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18);2*1H
• Isomeric SMILES: CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N.Cl.Cl
• Alternate CAS: 1197333-95-1
• PubChem CID: 11957681

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Aniline and substituted anilines Aminopyrimidines and derivatives Organosulfonamides Imidolactams Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Primary amines Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - Aminopyrimidine - Pyrimidine - Organosulfonic acid amide - Imidolactam - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxide - Primary amine - Organosulfur compound - Organonitrogen compound - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
• 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: 381.300 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 380.059 Da
• Monoisotopic Mass: 380.059 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 418.000
• 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: 3

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