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N-(4-aminobutyl)-5-chloronaphthalene-1-sulfonamide , CAS No.82657-22-5
Basic Description
Synonyms
N-(4-aminobutyl)-5-chloronaphthalene-1-sulfonamide | Lopac-A-0666 | NCGC00015031-01 | Lopac0_000013 | DTXSID50274476 | BDBM50216684 | CCG-204109 | N-(4-aminobutyl)-5-chloro-1-naphthalenesulphonamide
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 Chloronaphthalenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Organopnictogen compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
1-naphthalene sulfonic acid or derivatives - Naphthalene sulfonamide - 1-naphthalene sulfonamide - Chloronaphthalene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic 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
N-(4-aminobutyl)-5-chloronaphthalene-1-sulfonamide
INCHI
InChI=1S/C14H17ClN2O2S/c15-13-7-3-6-12-11(13)5-4-8-14(12)20(18,19)17-10-2-1-9-16/h3-8,17H,1-2,9-10,16H2
InChIKey
OZDWAHBMLHXZTI-UHFFFAOYSA-N
Smiles
C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCCCN
Isomeric SMILES
C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCCCN
Molecular Weight
312.8
Reaxy-Rn
8335176
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8335176&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
312.800 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
312.07 Da
Monoisotopic Mass
312.07 Da
Topological Polar Surface Area
80.600 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
396.000
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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