1-((4-Iodo-2-methylphenyl)sulfonyl)-4-methylpiperazine , CAS No.313402-85-6

CAS: 313402-85-6 Cat. No.: I1263621 Molecular Weight: 380.25

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)I)S(=O)(=O)N2CCN(CC2)C
• IUPAC Name: 1-(4-iodo-2-methylphenyl)sulfonyl-4-methylpiperazine
• InChIKey: LXTNEYJLINLIQI-UHFFFAOYSA-N
• INCHI: 1S/C12H17IN2O2S/c1-10-9-11(13)3-4-12(10)18(16,17)15-7-5-14(2)6-8-15/h3-4,9H,5-8H2,1-2H3
• Molecular Weight: 380.25

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 Toluenes N-methylpiperazines Iodobenzenes Organosulfonamides Aryl iodides Sulfonyls Trialkylamines Azacyclic compounds Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Halobenzene - Iodobenzene - Toluene - N-methylpiperazine - N-alkylpiperazine - Aryl halide - Aryl iodide - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic 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: 380.250 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 380.006 Da
• Monoisotopic Mass: 380.006 Da
• Topological Polar Surface Area: 49.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 374.000
• 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