5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide , CAS No.825609-14-1

CAS: 825609-14-1 Cat. No.: B1311593 Peso molecular: 393.3

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1Br)S(=O)(=O)NCCN2CCOCC2)OC
• IUPAC Name: 5-bromo-2-methoxy-4-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
• InChIKey: HMLRDXCRWRKBTD-UHFFFAOYSA-N
• INCHI: 1S/C14H21BrN2O4S/c1-11-9-13(20-2)14(10-12(11)15)22(18,19)16-3-4-17-5-7-21-8-6-17/h9-10,16H,3-8H2,1-2H3
• Peso molecular: 393.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Bromobenzenes Organosulfonamides Morpholines Aryl bromides Aminosulfonyl compounds Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Halobenzene - Oxazinane - Aryl bromide - Organosulfonic acid amide - Morpholine - Aryl halide - Sulfonyl - Aminosulfonyl compound - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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

Propiedades químicas y físicas

• Peso molecular: 393.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 392.041 Da
• Monoisotopic Mass: 392.041 Da
• Topological Polar Surface Area: 76.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 437.000
• 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