N-(3-(5-(2-chloro-4-pyrimidinyl)-2-(1,1-diethylethyl)-1,3-thiazol-4-yl)-2-fluoraphenyl)-2,6-difluorobenzenesulfonamide

HCID 57989782

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1195768-23-0
표준 SMILES: CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1
InChIKey: IOJHPWJJWDACRN-UHFFFAOYSA-N
분자식: C23H18ClF3N4O2S2
평균 분자량: 539 g/mol
단동위원소 질량: 538.05118016

이름 및 식별자

우선 이름: N-(3-(5-(2-chloro-4-pyrimidinyl)-2-(1,1-diethylethyl)-1,3-thiazol-4-yl)-2-fluoraphenyl)-2,6-difluorobenzenesulfonamide
IUPAC: N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
영어명: N-{3-[5-(2-chloro-4-pyriMidinyl)-2-(1,1-diethylethyl)-1,3-thiazol-4-yl]-2-fluoraphenyl}-2,6-difluorobenzenesulfonaMide
분자식: C23H18ClF3N4O2S2
분자량: 538.99

이름 및 동의어

N-{3-[5-(2-chloro-4-pyrimidinyl)-2-(1,1-diethylethyl)-1,3-thiazol-4-yl]-2-fluoraphenyl}-2,6-difluorobenzenesulfonamideN-[3-[5-(2-Chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamideN-(3-(5-(2-chloro-4-pyrimidinyl)-2-(1,1-diethylethyl)-1,3-thiazol-4-yl)-2-fluoraphenyl)-2,6-difluorobenzenesulfonamideN-(3-(5-(2-Chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamideRefChem:826059813-231-41195768-23-0N-(3-(2-(tert-Butyl)-5-(2-chloropyrimidin-4-yl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamideN-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamideMFCD18447700Benzenesulfonamide, N-[3-[5-(2-chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluoro-N-{3-[5-(2-Chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide

이름 더 보기

Dabrafenib Impurity 2Dabrafenib Impurity 22N-(3-(2-(tert-butyl)-5-(2-chloropyrimidine-4-yl)thiazole-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonylamideN-[3-[5-(2-Chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl )-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesul fonamideN-(3-(2-(tert-Butyl)-5-(2-chloropyrimidin-4-yl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide - [B71911]

N-{3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamideN-[3-[2-(tert-Butyl)-5-(2-chloropyrimidin-4-yl)thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamideC23H18ClF3N4O2S2Dabrafenib Impurity N7Dabrafenib Impurity 44FZ39ZTU6K2SCHEMBL1128208IOJHPWJJWDACRN-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 1195768-23-0
PubChem CID: 57989782
DTXSID: DTXSID101107062
UNII: FZ39ZTU6K2
EC Number: 813-231-4

물성

구조 계산 물성

XLogP: 6.1
극성 표면적: 121 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 10
회전 가능 결합 수: 6
무거운 원자 수: 35
형식 전하: 0
복잡도: 821

물리화학적 성질

끓는 점: 635.5 · 635.5±65.0 °C(Predicted)
밀도: 1.458 · 1.458±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 6.6 · 6.60±0.10(Predicted)
InChI: InChI=1S/C23H18ClF3N4O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(24)29-16)12-6-4-9-15(17(12)27)31-35(32,33)20-13(25)7-5-8-14(20)26/h4-11,31H,1-3H3
InChIKey: IOJHPWJJWDACRN-UHFFFAOYSA-N
SMILES: C1(S(NC2=CC=CC(C3=C(C4C=CN=C(Cl)N=4)SC(C(C)(C)C)=N3)=C2F)(=O)=O)=C(F)C=CC=C1F