1-(2-Naphthylsulfonyl)pyrrolidine-2-carbohydrazide - ≥97% , CAS No.1009484-73-4

CAS: 1009484-73-4 Cat. No.: N962481 PubChem CID: 17381692

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(N(C1)S(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)NN
• IUPAC Name: 1-naphthalen-2-ylsulfonylpyrrolidine-2-carbohydrazide
• InChIKey: FGGUKXNIQSPGPM-UHFFFAOYSA-N
• INCHI: 1S/C15H17N3O3S/c16-17-15(19)14-6-3-9-18(14)22(20,21)13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14H,3,6,9,16H2,(H,17,19)
• Isomeric SMILES: C1CC(N(C1)S(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)NN
• PubChem CID: 17381692

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 Proline and derivatives Alpha amino acid amides Pyrrolidinecarboxamides Organosulfonamides Sulfonyls Carboxylic acid hydrazides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonamide - 2-naphthalene sulfonamide - Proline or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Organosulfonic acid amide - Pyrrolidine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid hydrazide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - 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: 319.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 319.099 Da
• Monoisotopic Mass: 319.099 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 517.000
• 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