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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:73458 - NS-398
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ChEBI Name
NS-398
ChEBI ID
CHEBI:73458
Definition
A
C
-nitro compound that is
N
-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Margaret Duesbury
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Formula
C13H18N2O5S
Net Charge
0
Average Mass
314.35700
Monoisotopic Mass
314.09364
InChI
InChI=1S/C13H18N2O5S/c1-
21(18,19)
14-
12-
8-
7-
10(15(16)
17)
9-
13(12)
20-
11-
5-
3-
2-
4-
6-
11/h7-
9,11,14H,2-
6H2,1H3
InChIKey
KTDZCOWXCWUPEO-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Roles Classification
Biological Role
(s):
cyclooxygenase 2 inhibitor
A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 2.
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
NS-398 (
CHEBI:73458
)
has functional parent
4-nitroaniline (
CHEBI:17064
)
NS-398 (
CHEBI:73458
)
has role
antineoplastic agent (
CHEBI:35610
)
NS-398 (
CHEBI:73458
)
has role
cyclooxygenase 2 inhibitor (
CHEBI:50629
)
NS-398 (
CHEBI:73458
)
is a
C
-nitro compound (
CHEBI:35716
)
NS-398 (
CHEBI:73458
)
is a
aromatic ether (
CHEBI:35618
)
NS-398 (
CHEBI:73458
)
is a
sulfonamide (
CHEBI:35358
)
IUPAC Name
N
-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide
Synonyms
Sources
N-(2-Cyclohexyloxy-4-nitrophenyl)methanesulfonamide
ChemIDplus
NS 398
ChemIDplus
NS398
ChemIDplus
Manual Xrefs
Databases
LSM-6616
LINCS
NS-398
Wikipedia
US2010152297
Patent
View more database links
Registry Numbers
Types
Sources
123653-11-2
CAS Registry Number
ChemIDplus
6611485
Reaxys Registry Number
Reaxys
Citations
Types
Sources
22349912
PubMed citation
Europe PMC
23132402
PubMed citation
Europe PMC
23398724
PubMed citation
Europe PMC
23456767
PubMed citation
Europe PMC
23545701
PubMed citation
Europe PMC
23597562
PubMed citation
Europe PMC
Last Modified
25 February 2016