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NS-398

CAT: 0013-GTR19164202-02Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19164202-02Size:1 g
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Description
COX-2 inhibitor and anti-inflammatory agent.
CAS Number
123653-11-2
Product Name Alternative
NS-398 | NS 398 | NS398
Purity
>98% (HPLC)
Solubility
DMSO: > 10 mM
Smiles
CS (=O) (NC1=CC=C ([N+] ([O-]) =O) C=C1OC2CCCCC2) =O
Molecular Formula
C13H18N2O5S
Molecular Weight
314.36
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
N-[2- (cyclohexyloxy) -4-nitrophenyl]-methanesulfonamide

Chemical Information

N-(2-(Cyclohexyloxy)-4-nitrophenyl)methanesulfonamide

NS-398 is a C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2. It has a role as an antineoplastic agent and a cyclooxygenase 2 inhibitor. It is a sulfonamide, an aromatic ether and a C-nitro compound. It is functionally related to a 4-nitroaniline.

CAS Number123653-11-2
PubChem CID4553
IUPAC NameN-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
Molecular FormulaC13H18N2O5S
Molecular Weight314.36
XLogP2.9
Topological Polar Surface Area110
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity450
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2CCCCC2
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
Chemical Structure
2D Structure
2D structure of N-(2-(Cyclohexyloxy)-4-nitrophenyl)methanesulfonamide
CAS: 123653-11-2
CID: 4553
Formula: C13H18N2O5S
MW: 314.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.36
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass314.09364285
Monoisotopic Mass314.09364285
Topological Polar Surface Area110 Ų
Heavy Atom Count21
Formal Charge0
Complexity450
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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