N， N-Dimethyl-5-(piperazin-1-ylsulfonyl)naphthalen-1-amine - ≥97% , CAS No.86516-36-1

CAS: 86516-36-1 Cat. No.: N726227 Molecular Weight: 319.42 EC Number: 635-524-4 PubChem CID: 11738697

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3CCNCC3
• IUPAC Name: N,N-dimethyl-5-piperazin-1-ylsulfonylnaphthalen-1-amine
• InChIKey: NRTFFCBHBQNURK-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3O2S/c1-18(2)15-7-3-6-14-13(15)5-4-8-16(14)22(20,21)19-11-9-17-10-12-19/h3-8,17H,9-12H2,1-2H3
• Isomeric SMILES: CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3CCNCC3
• PubChem CID: 11738697
• Molecular Weight: 319.42

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: 1-naphthalene sulfonic acids and derivatives
• Alternative Parents: 1-naphthalene sulfonamides Dialkylarylamines Piperazines Organosulfonamides Sulfonyls Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthalene sulfonamide - Naphthalene sulfonamide - 1-naphthalene sulfonic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary amine - Secondary amine - Organoheterocyclic compound - Secondary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organosulfur compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-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 1-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

• Melt Point(°C): 130-135° C
• Molecular Weight: 319.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 319.135 Da
• Monoisotopic Mass: 319.135 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 468.000
• 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