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

HCID 4553CAS 123653-11-2

기본 정보

표준 SMILES: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChIKey: KTDZCOWXCWUPEO-UHFFFAOYSA-N
분자식: C13H18N2O5S
평균 분자량: 314.36 g/mol
단동위원소 질량: 314.09364268

개요

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.

이름 및 식별자

우선 이름: N-(2-(Cyclohexyloxy)-4-nitrophenyl)methanesulfonamide
IUPAC: N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
영어명: NS-398
분자식: C13H18N2O5S
분자량: 314.36

이름 및 동의어

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]-

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 110 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 21
형식 전하: 0
복잡도: 450

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 124 · 124-126 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
끓는 점: 490.6 · 490.6±55.0 °C(Predicted)
밀도: 1.377 · 1.377±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 5 mg/mL · DMSO: >5mg/mL
물리적 상태: 고체
산도 계수 (pKa): 6.33 · 6.33±0.10(Predicted)
색상: 회백색
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(cc1OC2CCCCC2)[N+]([O-])=O

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 2935.90.9500
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

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.

응용 분야

개요NS-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.

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

상·하류 제품 정보

하류 제품

글리옥살 아크릴아마이드

공급사50 곳

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]

추가 설명

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

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