(S)-amisulpride - ≥99% , CAS No.71675-92-8

CAS: 71675-92-8 Cat. No.: S1352876 PubChem CID: 3055076

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
• IUPAC Name: 4-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide
• InChIKey: NTJOBXMMWNYJFB-LBPRGKRZSA-N
• INCHI: 1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)/t12-/m0/s1
• Isomeric SMILES: CCN1CCC[C@H]1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
• Alternate CAS: 71675-92-8
• PubChem CID: 3055076

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Aminophenyl ethers Benzamides Benzenesulfonyl compounds Methoxyanilines Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers N-alkylpyrrolidines Sulfones Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Primary amines Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - Aminophenyl ether - Benzenesulfonyl group - Benzamide - Methoxyaniline - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - N-alkylpyrrolidine - Pyrrolidine - Sulfone - Sulfonyl - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Primary amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the 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: 369.500 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 369.172 Da
• Monoisotopic Mass: 369.172 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 549.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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