N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanesulfonamide , CAS No.866134-20-5

CAS: 866134-20-5 Cat. No.: N956530 Molecular Weight: 246.35 PubChem CID: 3509786

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C1=NC2=C(S1)CCCC2)S(=O)(=O)C
• IUPAC Name: N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanesulfonamide
• InChIKey: KKIHZYSQJRUSRG-UHFFFAOYSA-N
• INCHI: 1S/C9H14N2O2S2/c1-11(15(2,12)13)9-10-7-5-3-4-6-8(7)14-9/h3-6H2,1-2H3
• Isomeric SMILES: CN(C1=NC2=C(S1)CCCC2)S(=O)(=O)C
• PubChem CID: 3509786
• Molecular Weight: 246.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonamides
• Alternative Parents: Organic sulfonamides Thiazoles Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Organic sulfonic acid amide - Organosulfonic acid amide - Azole - Sulfonyl - Thiazole - Aminosulfonyl compound - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonamides. These are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl).
• 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: 246.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 246.05 Da
• Monoisotopic Mass: 246.05 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 325.000
• 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