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5-(dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide , CAS No.153042-42-3
Basic Description
Synonyms
Bms 182874 | BMS-182874 | 5-(dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide | 1-Naphthalenesulfonamide, 5-(dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)- | 5-Ddins | 5-(Dimethylamino)-N-(3,4-dimethylisoxazol-5-yl)naphthalene-1-sulfon
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Naphthalenes
Subclass
Naphthalene sulfonic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
1-naphthalene sulfonic acids and derivatives
Alternative Parents
1-naphthalene sulfonamides Dialkylarylamines Organosulfonamides Isoxazoles Heteroaromatic compounds Aminosulfonyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1-naphthalene sulfonic acid or derivatives - Naphthalene sulfonamide - 1-naphthalene sulfonamide - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Organosulfonic acid amide - Azole - Isoxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Aminosulfonyl compound - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused 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.
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
5-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide
INCHI
InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3
InChIKey
MJRGSRRZKSJHOE-UHFFFAOYSA-N
Smiles
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C
Isomeric SMILES
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C
PubChem CID
122272
Molecular Weight
345.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
345.400 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
345.115 Da
Monoisotopic Mass
345.115 Da
Topological Polar Surface Area
83.800 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
534.000
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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