Arbidol Sulfone - ≥95% , CAS No.151455-32-2

CAS: 151455-32-2 Cat. No.: A1315433 Molecular Weight: 509.41 PubChem CID: 1283486

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CS(=O)(=O)C3=CC=CC=C3
• IUPAC Name: ethyl 2-(benzenesulfonylmethyl)-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate
• InChIKey: JFYQRVBFTIWYAP-UHFFFAOYSA-N
• INCHI: 1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CS(=O)(=O)C3=CC=CC=C3
• PubChem CID: 1283486
• Molecular Weight: 509.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Hydroxyindoles N-alkylindoles Benzenesulfonyl compounds Indoles Pyrrole carboxylic acids and derivatives O-bromophenols Aralkylamines Aryl bromides N-methylpyrroles Vinylogous amides Sulfones Heteroaromatic compounds Amino acids and derivatives Trialkylamines Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organobromides Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - N-alkylindole - Hydroxyindole - Benzenesulfonyl group - Indole - 2-bromophenol - Pyrrole-3-carboxylic acid or derivatives - Aralkylamine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - N-methylpyrrole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Sulfone - Sulfonyl - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organosulfur compound - Amine - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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: 509.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 508.067 Da
• Monoisotopic Mass: 508.067 Da
• Topological Polar Surface Area: 97.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 722.000
• 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