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alpha-(3-Methylsulfonylphenyl)benzylamine - ≥95%, high purity , CAS No.1016509-13-9
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Diphenylmethanes
Intermediate Tree Nodes
Not available
Direct Parent
Diphenylmethanes
Alternative Parents
Benzenesulfonyl compounds Aralkylamines Sulfones Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Diphenylmethane - Benzenesulfonyl group - Aralkylamine - Sulfone - Sulfonyl - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(3-methylsulfonylphenyl)-phenylmethanamine
INCHI
InChI=1S/C14H15NO2S/c1-18(16,17)13-9-5-8-12(10-13)14(15)11-6-3-2-4-7-11/h2-10,14H,15H2,1H3
InChIKey
KTCYDOZUYHQARX-UHFFFAOYSA-N
Smiles
CS(=O)(=O)C1=CC=CC(=C1)C(C2=CC=CC=C2)N
Isomeric SMILES
CS(=O)(=O)C1=CC=CC(=C1)C(C2=CC=CC=C2)N
PubChem CID
24689082
Molecular Weight
261.339
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
261.339 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
261.082 Da
Monoisotopic Mass
261.082 Da
Topological Polar Surface Area
68.500 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
354.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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