N-[(1S,2S)-2-Amino-1,2-diphenyl)ethyl]-2,4,6-tris(1-methylethyl)benzenesulfonamide - ≥97%(HPLC),≥99%(ee) , CAS No.247923-41-7

CAS: 247923-41-7 Cat. No.: N281621 Molecular Weight: 478.7 EC Number: 827-273-6

GRADE & PURITY ≥97%(HPLC),≥99%(ee)

Synonyms

D83647 | BS-51394 | N-[(1S,2S)-2-Amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide | N-[(1S,2S)-2-Amino-1,2-diphenylethyl]-2,4,6- trisisopropylbenzenesulfonam ide | MFCD22988918 | N-[(1S,2S)-2-Amino-1,2-diphenylethyl]-2,4,6-trisisopropylbe

Storage

Room temperature

Specifications

Synonyms

D83647 | BS-51394 | N-[(1S, 2S)-2-Amino-1, 2-diphenylethyl]-2, 4, 6-tri(propan-2-yl)benzenesulfonamide | N-[(1S, 2S)-2-Amino-1, 2-diphenylethyl]-2, 4, 6- trisisopropylbenzenesulfonam ide | MFCD22988918 | N-[(1S, 2S)-2-Amino-1, 2-diphenylethyl]-2, 4, 6-trisisopropylbe

Specifications & Purity

≥97%(HPLC), ≥99%(ee)

Legal Information

Sold in collaboration with Takasago.

Storage

Room temperature

Purity

≥97%(HPLC), ≥99%(ee)

Names and Identifiers

• Pubchem Sid: 488196779
• Canonical Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)NC(C2=CC=CC=C2)C(C3=CC=CC=C3)N)C(C)C
• IUPAC Name: N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
• InChIKey: FWSBAKFIRHTBCY-NSOVKSMOSA-N
• INCHI: 1S/C29H38N2O2S/c1-19(2)24-17-25(20(3)4)29(26(18-24)21(5)6)34(32,33)31-28(23-15-11-8-12-16-23)27(30)22-13-9-7-10-14-22/h7-21,27-28,31H,30H2,1-6H3/t27-,28-/m0/s1
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)N[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N)C(C)C
• Molecular Weight: 478.7
• Reaxy-Rn: 19240006
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19240006&ln=

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: Benzenesulfonamides Phenylpropanes Cumenes Benzenesulfonyl compounds Aralkylamines Organosulfonamides Aminosulfonyl compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Benzenesulfonamide - Cumene - Benzenesulfonyl group - Phenylpropane - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Primary amine - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Amine - Organic nitrogen compound - Organic oxygen 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

• Melt Point(°C): 166-167°C
• Molecular Weight: 478.700 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 478.265 Da
• Monoisotopic Mass: 478.265 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 684.000
• 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