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

HCID 4553CAS 123653-11-2
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Grundinformationen

Standard-SMILES
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChIKey
KTDZCOWXCWUPEO-UHFFFAOYSA-N
Summenformel
C13H18N2O5S
Durchschnittliche Molmasse
314,36 g/mol
Monoisotopische Masse
314,09364268

Überblick

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.

Namen und Bezeichner

Bevorzugter Name
N-(2-(Cyclohexyloxy)-4-nitrophenyl)methanesulfonamide
IUPAC
N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
Englischer Name
NS-398
Summenformel
C13H18N2O5S
Molmasse
314.36

Namen und Synonyme

ns-398123653-11-2N-[2-(Cyclohexyloxy)-4-nitrophenyl]methanesulfonamideN-(2-Cyclohexyloxy-4-nitrophenyl)methanesulfonamideNS398N-(2-(cyclohexyloxy)-4-nitrophenyl)methanesulfonamide9SP55KM2KSDTXSID8041084Methanesulfonamide, N-(2-(cyclohexyloxy)-4-nitrophenyl)-CHEBI:73458N-[2-Cyclohexyloxy-4-nitrophenyl]methanesulfonamideMethanesulfonamide, N-[2-(cyclohexyloxy)-4-nitrophenyl]-
Weitere Namen anzeigen
NS NSCS-2231NS-398 98%Taisho NS 398NS-398 (NS 398NS-398 USP/EP/BPglycolysis inhibitorNS-398, 10 mM in DMSONS 398, COX-2 inhibitor
RefChem:166921DTXCID6021084NS 398MFCD00882995CCRIS 8523n-[2-(cyclohexyloxy)-4-nitrophenyl]-methanesulfonamideCHEMBL7162GTPL8976

Datenbank-Bezeichner

CAS
123653-11-2
PubChem CID
4553
DTXSID
DTXSID8041084
ChEMBL
CHEMBL7162
ChEBI
CHEBI:73458
UNII
9SP55KM2KS
Nikkaji
J541.148C

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,9
Polarare Oberfläche (TPSA)
110 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
6
Frei drehbare Bindungen
4
Schwere Atome
21

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physikochemische Eigenschaften

Schmelzpunkt
124 · 124-126 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
Siedepunkt
490.6 · 490.6±55.0 °C(Predicted)
Dichte
1.377 · 1.377±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
Löslichkeit
5 mg/mL · DMSO: >5 mg/mL
Aggregatzustand
solid

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk
3
hs_code
2935.90.9500
safety_code
22-24/25
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 2 Einträge

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.

Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.

Anwendungen

BeschreibungNS-398 is a selective inhibitor of cyclooxygenase-2 (COX-2). The IC50 values for human recombinant COX-1 and -2 are 75 and 1.77 μM, respectively. The IC50 values for ovine COX-1 and -2 are 220 and 0.15 μM, respectively.

VerwendenNS-398 is a selective Cox-2 inhibitor neuroprotective agent.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Anbieter50 Anbieter

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2.

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