N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide , CAS No.745034-89-3

CAS: 745034-89-3 Cat. No.: N934446 Peso molecular: 410.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)CC1=NN=C(S1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCOCC3
• IUPAC Name: N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
• InChIKey: IPACULJJQUIJCE-UHFFFAOYSA-N
• INCHI: 1S/C17H22N4O4S2/c1-12(2)10-15-19-20-17(26-15)18-16(22)13-4-3-5-14(11-13)27(23,24)21-6-8-25-9-7-21/h3-5,11-12H,6-10H2,1-2H3,(H,18,20,22)
• Peso molecular: 410.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzamides Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides Morpholines Thiadiazoles Sulfonyls Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Oxacyclic compounds Dialkyl ethers Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Morpholine - Oxazinane - Organosulfonic acid amide - Azole - Heteroaromatic compound - Thiadiazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 410.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 410.108 Da
• Monoisotopic Mass: 410.108 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 605.000
• 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