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Acetic Acid (1S,2R)-2-[N-Benzyl-N-(mesitylenesulfonyl)amino]-1-phenylpropyl Ester [Reagent for double aldol reaction] - 98%, high purity , CAS No.240423-53-4
Basic Description
Synonyms
J-015329 | (1S,2R)-2-[N-Benzyl-N-(mesitylenesulfonyl)amino]-1-phenylpropyl Acetate | MFCD02093425 | T70620 | [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate | (1S,2R)-N-Benzyl-N-(mesitylenesulfonyl)-O-acetylnorephedrine |
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonamides
Intermediate Tree Nodes
Not available
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzyloxycarbonyls Phenylpropanes Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzenesulfonamide - Benzyloxycarbonyl - Phenylpropane - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic 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.
Names and Identifiers
IUPAC Name
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] acetate
INCHI
InChI=1S/C27H31NO4S/c1-19-16-20(2)27(21(3)17-19)33(30,31)28(18-24-12-8-6-9-13-24)22(4)26(32-23(5)29)25-14-10-7-11-15-25/h6-17,22,26H,18H2,1-5H3/t22-,26-/m1/s1
InChIKey
MCELVTKIIIBSDU-ATIYNZHBSA-N
Smiles
CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=CC=C2)C(C)C(C3=CC=CC=C3)OC(=O)C)C
Isomeric SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=CC=C2)[C@H](C)[C@H](C3=CC=CC=C3)OC(=O)C)C
PubChem CID
10906725
Molecular Weight
465.61
Reaxy-Rn
8356114
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
121°C
Molecular Weight
465.600 g/mol
XLogP3
5.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
9
Exact Mass
465.197 Da
Monoisotopic Mass
465.197 Da
Topological Polar Surface Area
72.100 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
709.000
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
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