p-Toluenesulfonamide, N-benzyl-

HCID 95801CAS 1576-37-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: WTHKAJZQYNKTCJ-UHFFFAOYSA-N
분자식: C14H15NO2S
평균 분자량: 261.34 g/mol
단동위원소 질량: 261.08234972

개요

4-methyl-N-(phenylmethyl)benzenesulfonamide is a sulfonamide.

이름 및 식별자

우선 이름: p-Toluenesulfonamide, N-benzyl-
IUPAC: N-benzyl-4-methylbenzenesulfonamide
영어명: BTS
분자식: C14H15NO2S
분자량: 261.34

이름 및 동의어

N-Benzyl-p-toluenesulfonamideN-TosylbenzylamineBenzenesulfonamide, 4-methyl-N-(phenylmethyl)-p-Toluenesulfonamide, N-benzyl-BRN 2217277AI3-30867NSC 371233-12-00-02328 (Beilstein Handbook Reference)DTXSID40166290RefChem:858212DTXCID20887811576-37-0

이름 더 보기

BTSCLN3BatteninBTS, 10 mM in DMSON-Benzyl-p-tosylaMideLABOTEST-BB LT00786416N-TosylphenylmethanamineN-Tosylbenzenemethaneamine

N-Benzyl-4-methylbenzenesulfonamideN-Benzyl-4-methyl-benzenesulfonamideN-benzyl-4-methylbenzene-1-sulfonamideMFCD00159328Oprea1_691087Oprea1_824524N-Benzyl-p-toluene sulphonamideCHEMBL1332361

데이터베이스 식별자

CAS: 1576-37-0
PubChem CID: 95801
DTXSID: DTXSID40166290
ChEMBL: CHEMBL1332361
ChEBI: CHEBI:114205
Nikkaji: J426.785K

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 54.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 18
형식 전하: 0
복잡도: 333

실험 및 물리화학적 성질

Solubility25.9 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 115 °C · 115 °C
끓는 점: 419.1 · 419.1±48.0 °C(Predicted)
밀도: 1.204 · 1.204±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간), 디클로로메탄, 아세트산에틸(약간) 에 용해됨
산도 계수 (pKa): 11.54 · 11.54±0.30(Predicted)
물리적 상태: 백색 결정성 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C14H15NO2S/c1-12-7-9-14(10-8-12)18(16,17)15-11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3
InChIKey: WTHKAJZQYNKTCJ-UHFFFAOYSA-N
SMILES: C1(S(NCC2=CC=CC=C2)(=O)=O)=CC=C(C)C=C1

화학적 성질

White Solid

안전 및 규제

안전 데이터

wgk: WGK 3
rtecs: XT5490000
독성: rat,LD,oral,> 500mg/kg (500mg/kg),National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 41, 1953.
HS 번호: 2935.90.9500
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요BTS is an inhibitor of skeletal muscle myosin II ATPase activity that reduces the affinity of ADP-myosin for actin. It inhibits calcium-stimulated ATPase activity of rabbit muscle myosin subfragment 1 (S1) in an actin-independent manner with an IC50 value of approximately 5 μM. It is selective for calcium-stimulated myosin II over human platelet myosin II, kinesin, pyruvate kinase, and lactate dehydrogenase at 100 μM. BTS (2 μM) inhibits the activity of skeletal muscle myosin, reversibly reducing the sliding velocity of heavy meromyosin in a gliding-filament assay. It inhibits isometric calcium-activated tension in isolated fast-twitch rabbit psoas muscle fibers (IC50 = ~3 μM) but not in isolated slow-twitch rat trabeculae and papillary cardiac muscle. BTS is also an intermediate in the synthesis of sulfonamides.

용도A potent inhibitor of skeletal muscle Ca2+-stimulated myosin S1 ATPase (IC50 approx. 5uM) activity. Reversible blocks the gliding motility. Also weakens myosin interaction with F-actin. Does not affect platelet myosin II