2-Methyl-1,4-bis(naphthalen-2-ylsulfonyl)piperazine , CAS No.296790-31-3

CAS: 296790-31-3 Cat. No.: M1234011 Peso molecular: 480.6

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1CN(CCN1S(=O)(=O)C2=CC3=CC=CC=C3C=C2)S(=O)(=O)C4=CC5=CC=CC=C5C=C4
• IUPAC Name: 2-methyl-1,4-bis(naphthalen-2-ylsulfonyl)piperazine
• InChIKey: FEIURJYBQSMYIC-UHFFFAOYSA-N
• INCHI: 1S/C25H24N2O4S2/c1-19-18-26(32(28,29)24-12-10-20-6-2-4-8-22(20)16-24)14-15-27(19)33(30,31)25-13-11-21-7-3-5-9-23(21)17-25/h2-13,16-17,19H,14-15,18H2,1H3
• Peso molecular: 480.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-naphthalene sulfonic acids and derivatives
• Alternative Parents: 2-naphthalene sulfonamides Piperazines Organosulfonamides Sulfonyls Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalene sulfonamide - Naphthalene sulfonamide - 2-naphthalene sulfonic acid or derivatives - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused 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

Propiedades químicas y físicas

• Peso molecular: 480.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 480.118 Da
• Monoisotopic Mass: 480.118 Da
• Topological Polar Surface Area: 91.500 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 894.000
• 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