3-[1-butyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid , CAS No.729575-86-4

CAS: 729575-86-4 Cat. No.: B976145 Peso molecular: 395.500 Número EC: 174-210-7

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)N=C1CCC(=O)O
• IUPAC Name: 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid
• InChIKey: QYUFCOMQTYLEGK-UHFFFAOYSA-N
• INCHI: 1S/C18H25N3O5S/c1-2-3-8-21-16-5-4-14(27(24,25)20-9-11-26-12-10-20)13-15(16)19-17(21)6-7-18(22)23/h4-5,13H,2-3,6-12H2,1H3,(H,22,23)
• Peso molecular: 395.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Benzenoids Organosulfonamides Morpholines N-substituted imidazoles Sulfonyls Heteroaromatic compounds Azacyclic compounds Oxacyclic compounds Carboxylic acids Dialkyl ethers Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Morpholine - N-substituted imidazole - Oxazinane - Benzenoid - Organosulfonic acid amide - Azole - Imidazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 395.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 395.151 Da
• Monoisotopic Mass: 395.151 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 603.000
• 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