1-(1,3-Benzodioxol-5-ylmethyl)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonyl]piperazine , CAS No.682346-74-3

CAS: 682346-74-3 Cat. No.: B994326 Molecular Weight: 418.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1OC)S(=O)(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-methoxy-2,4-dimethylphenyl)sulfonylpiperazine
• InChIKey: SIZRLIJUWFFBAU-UHFFFAOYSA-N
• INCHI: 1S/C21H26N2O5S/c1-15-10-16(2)21(12-19(15)26-3)29(24,25)23-8-6-22(7-9-23)13-17-4-5-18-20(11-17)28-14-27-18/h4-5,10-12H,6-9,13-14H2,1-3H3
• Molecular Weight: 418.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Benzodioxoles m-Xylenes Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Aralkylamines N-alkylpiperazines Organosulfonamides Sulfonyls Trialkylamines Acetals Oxacyclic compounds Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Benzodioxole - Methoxybenzene - Phenol ether - Xylene - M-xylene - Phenoxy compound - Anisole - Aralkylamine - Alkyl aryl ether - N-alkylpiperazine - Organosulfonic acid amide - Piperazine - 1,4-diazinane - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Tertiary amine - Tertiary aliphatic amine - Acetal - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a 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: 418.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 418.156 Da
• Monoisotopic Mass: 418.156 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 646.000
• 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