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N-(4-(2-((4-(Methylsulfonamido)phenethyl)amino)ethoxy)phenyl)methanesulfonamide - ≥95%, high purity , CAS No.176447-94-2
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Sulfanilides
Intermediate Tree Nodes
Not available
Direct Parent
Sulfanilides
Alternative Parents
Phenethylamines Phenoxy compounds Phenol ethers Aralkylamines Alkyl aryl ethers Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Dialkylamines Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Sulfanilide - Phenethylamine - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Organosulfonic acid or derivatives - Sulfonyl - Secondary amine - Ether - Secondary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
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.
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
N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
INCHI
InChI=1S/C18H25N3O5S2/c1-27(22,23)20-16-5-3-15(4-6-16)11-12-19-13-14-26-18-9-7-17(8-10-18)21-28(2,24)25/h3-10,19-21H,11-14H2,1-2H3
InChIKey
JITIJIUDNAYXKK-UHFFFAOYSA-N
Smiles
CS(=O)(=O)NC1=CC=C(C=C1)CCNCCOC2=CC=C(C=C2)NS(=O)(=O)C
Isomeric SMILES
CS(=O)(=O)NC1=CC=C(C=C1)CCNCCOC2=CC=C(C=C2)NS(=O)(=O)C
PubChem CID
10455225
Molecular Weight
427.54
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
427.500 g/mol
XLogP3
1.400
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
11
Exact Mass
427.124 Da
Monoisotopic Mass
427.124 Da
Topological Polar Surface Area
130.000 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
642.000
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
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