4-{3-[(6-bromo-2-naphthyl)oxy]-2-hydroxypropyl}-N,N-dimethyl-1-piperazinesulfonamide , CAS No.825607-16-7

CAS: 825607-16-7 Cat. No.: B934837 Peso molecular: 472.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C)S(=O)(=O)N1CCN(CC1)CC(COC2=CC3=C(C=C2)C=C(C=C3)Br)O
• IUPAC Name: 4-[3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]-N,N-dimethylpiperazine-1-sulfonamide
• InChIKey: KCHWYKWDELVQRY-UHFFFAOYSA-N
• INCHI: 1S/C19H26BrN3O4S/c1-21(2)28(25,26)23-9-7-22(8-10-23)13-18(24)14-27-19-6-4-15-11-17(20)5-3-16(15)12-19/h3-6,11-12,18,24H,7-10,13-14H2,1-2H3
• Peso molecular: 472.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Piperazinesulfonamides N-alkylpiperazines Alkyl aryl ethers Sulfuric acid diamides Aryl bromides Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Piperazine-1-sulfonamide - Alkyl aryl ether - N-alkylpiperazine - Aryl bromide - Aryl halide - 1,4-diazinane - Sulfuric acid diamide - Piperazine - Organic sulfuric acid or derivatives - Tertiary amine - Secondary alcohol - Tertiary aliphatic amine - 1,2-aminoalcohol - Azacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Amine - Organohalogen compound - Organic oxygen compound - Organobromide - Organic nitrogen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

• Peso molecular: 472.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 471.083 Da
• Monoisotopic Mass: 471.083 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 592.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1