(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)(4-(morpholinosulfonyl)phenyl)methanone , CAS No.326907-74-8

CAS: 326907-74-8 Cat. No.: B1291375 Molecular Weight: 473.5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=C(C=C4)S(=O)(=O)N5CCOCC5
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
• InChIKey: CVBROWUYAHPNRC-UHFFFAOYSA-N
• INCHI: 1S/C23H27N3O6S/c27-23(19-2-4-20(5-3-19)33(28,29)26-11-13-30-14-12-26)25-9-7-24(8-10-25)16-18-1-6-21-22(15-18)32-17-31-21/h1-6,15H,7-14,16-17H2
• Molecular Weight: 473.5

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: Benzodioxoles Benzenesulfonyl compounds Benzamides Benzoyl derivatives N-alkylpiperazines Aralkylamines Organosulfonamides Morpholines Tertiary carboxylic acid amides Sulfonyls Trialkylamines Amino acids and derivatives Oxacyclic compounds Acetals Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzamide - Benzodioxole - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - N-alkylpiperazine - Aralkylamine - Organosulfonic acid amide - Oxazinane - Piperazine - Morpholine - 1,4-diazinane - Organosulfonic acid or derivatives - Tertiary carboxylic acid amide - Organic sulfonic acid or derivatives - Sulfonyl - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Acetal - Organoheterocyclic compound - Azacycle - Ether - Oxacycle - Dialkyl ether - Carboxylic acid derivative - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen 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: 473.500 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 473.162 Da
• Monoisotopic Mass: 473.162 Da
• Topological Polar Surface Area: 97.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 768.000
• 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