1-(2-Naphthylsulfonyl)-4-benzylpiperazine - ≥90% , CAS No.324067-22-3

CAS: 324067-22-3 Cat. No.: N1014006 Molecular Weight: 366.48 PubChem CID: 1277289

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC=CC=C2)S(=O)(=O)C3=CC4=CC=CC=C4C=C3
• IUPAC Name: 1-benzyl-4-naphthalen-2-ylsulfonylpiperazine
• InChIKey: XXLCIXKGWZRVAQ-UHFFFAOYSA-N
• INCHI: 1S/C21H22N2O2S/c24-26(25,21-11-10-19-8-4-5-9-20(19)16-21)23-14-12-22(13-15-23)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2
• Isomeric SMILES: C1CN(CCN1CC2=CC=CC=C2)S(=O)(=O)C3=CC4=CC=CC=C4C=C3
• PubChem CID: 1277289
• Molecular Weight: 366.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Phenylmethylamines Benzylamines N-alkylpiperazines Aralkylamines Organosulfonamides Sulfonyls Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonamide - 2-naphthalene sulfonamide - Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 366.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 366.14 Da
• Monoisotopic Mass: 366.14 Da
• Topological Polar Surface Area: 49.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 545.000
• 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