1-(Cyclopropanesulfonyl)-1,4-diazepane - ≥95% , CAS No.1343056-10-9

CAS: 1343056-10-9 Cat. No.: C999170 PubChem CID: 64555322

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CNCCN(C1)S(=O)(=O)C2CC2
• IUPAC Name: 1-cyclopropylsulfonyl-1,4-diazepane
• InChIKey: RTVOCMJYAAFMOI-UHFFFAOYSA-N
• INCHI: 1S/C8H16N2O2S/c11-13(12,8-2-3-8)10-6-1-4-9-5-7-10/h8-9H,1-7H2
• Isómeros SMILES: C1CNCCN(C1)S(=O)(=O)C2CC2
• PubChem CID: 64555322

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazepanes
      • Subclass 1,4-diazepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazepanes
• Subclass: 1,4-diazepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-diazepanes
• Alternative Parents: Organosulfonamides Organic sulfonamides Sulfonyls Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-diazepane - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,4-diazepanes. These are diazepanes having the two nitrogen atoms at position 1 and 4 of the diazepane 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: 204.290 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 204.093 Da
• Monoisotopic Mass: 204.093 Da
• Topological Polar Surface Area: 57.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 266.000
• 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