(1S,2S)-(+)-N-p-Tosyl-1,2-diphenylethylenediamine - ≥98% , CAS No.167316-27-0

CAS: 167316-27-0 Cat. No.: S115658 Molecular Weight: 366.48 EC Number: 626-353-6 PubChem CID: 6612782

GRADE & PURITY ≥98%

Synonyms

CBiol_000203 | SCHEMBL130104 | N-[(1S,2S)-2-Amino-1,2-diphenylethyl]-4- methylbenzenesulfonamide | (1S,2S)-(+)-N-(4-Toluenesulfonyl)-1,2-diphenylethylenediamine | BP-12256 | (1s,2s)-(-)-n-p-tosyl-1,2-diphenylethylenediamine | MFCD03095684 | AS-11923 | BBL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CBiol_000203 | SCHEMBL130104 | N-[(1S, 2S)-2-Amino-1, 2-diphenylethyl]-4- methylbenzenesulfonamide | (1S, 2S)-(+)-N-(4-Toluenesulfonyl)-1, 2-diphenylethylenediamine | BP-12256 | (1s, 2s)-(-)-n-p-tosyl-1, 2-diphenylethylenediamine | MFCD03095684 | AS-11923 | BBL

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195854
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195854
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC(C2=CC=CC=C2)C(C3=CC=CC=C3)N
• IUPAC Name: N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide
• InChIKey: UOPFIWYXBIHPIP-SFTDATJTSA-N
• INCHI: 1S/C21H22N2O2S/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,20-21,23H,22H2,1H3/t20-,21-/m0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N
• WGK Germany: 3
• PubChem CID: 6612782
• Molecular Weight: 366.48
• Reaxy-Rn: 10093345

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: P-toluenesulfonamides Benzenesulfonamides Benzenesulfonyl compounds Aralkylamines Organosulfonamides Aminosulfonyl compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - P-toluenesulfonamide - Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Aralkylamine - Toluene - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

• Solubility: Solubility in hot Acetonitrile (almost transparency).
• Specific Rotation[α]: 30° (C=1,CH3CN)
• Melt Point(°C): 128-131°C
• Molecular Weight: 366.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 366.14 Da
• Monoisotopic Mass: 366.14 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 511.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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