4-methyl-N-(2-morpholin-4-ylethyl)-3-piperidin-1-ylsulfonylbenzamide , CAS No.380194-80-9

CAS: 380194-80-9 Cat. No.: M973763 Molecular Weight: 395.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)C(=O)NCCN2CCOCC2)S(=O)(=O)N3CCCCC3
• IUPAC Name: 4-methyl-N-(2-morpholin-4-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
• InChIKey: BPCLDKFHDXOCNA-UHFFFAOYSA-N
• INCHI: 1S/C19H29N3O4S/c1-16-5-6-17(19(23)20-7-10-21-11-13-26-14-12-21)15-18(16)27(24,25)22-8-3-2-4-9-22/h5-6,15H,2-4,7-14H2,1H3,(H,20,23)
• Molecular Weight: 395.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: p-Toluamides Benzamides Benzenesulfonyl compounds Benzoyl derivatives Morpholines Organosulfonamides Piperidines Sulfonyls Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - P-toluamide - Toluamide - Benzoyl - Toluene - Piperidine - Organosulfonic acid amide - Oxazinane - Morpholine - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Amino acid or derivatives - Tertiary amine - Secondary carboxylic acid amide - Tertiary aliphatic amine - Carboxamide group - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 395.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 395.188 Da
• Monoisotopic Mass: 395.188 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 580.000
• 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