CAS 1195768-20-7 N-(3-(2-(2-chloropyriMidin-4-yl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide (HCID 57989720)

기본 정보

CAS: 1195768-20-7
표준 SMILES: O=C(Cc1ccnc(Cl)n1)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
InChIKey: JENXIOQPSJSXEN-UHFFFAOYSA-N
분자식: C18H11ClF3N3O3S
평균 분자량: 441.8 g/mol
단동위원소 질량: 441.01617455

이름 및 식별자

우선 이름: N-(3-(2-(2-chloropyriMidin-4-yl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide
IUPAC: N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
영어명: N-(3-(2-(2-chloropyriMidin-4-yl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonaMide
분자식: C18H11ClF3N3O3S
분자량: 441.81

이름 및 동의어

N-(3-(2-(2-chloropyrimidin-4-yl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamideN-[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamideN-[3-[2-(2-Chloro-4-pyrimidinyl)acetyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamideN-(3-(2-(2-Chloro-4-pyrimidinyl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamideN-{3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamideRefChem:826022813-146-21195768-20-7Benzenesulfonamide, N-[3-[2-(2-chloro-4-pyrimidinyl)acetyl]-2-fluorophenyl]-2,6-difluoro-Dabrafenib Impurity 1N-{3-[(2-Chloro-4-pyrimidinyl)acetyl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamideMFCD18447699

이름 더 보기

Dalafenil Impurity 3Dabrafenib Impurity N69UL2GUK9KDC18H11ClF3N3O3SSCHEMBL1127143JENXIOQPSJSXEN-UHFFFAOYSA-NDTXSID101126935SB60455

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 97.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 9
회전 가능 결합 수: 6
무거운 원자 수: 29
형식 전하: 0
복잡도: 671

물리화학적 성질

끓는 점: 609.2 · 609.2±65.0 °C(Predicted)
밀도: 1.567 · 1.567±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, sealed storage, away from moisture
산도 계수 (pKa): 6.61 · 6.61±0.10(Predicted)
InChI: InChI=1S/C18H11ClF3N3O3S/c19-18-23-8-7-10(24-18)9-15(26)11-3-1-6-14(16(11)22)25-29(27,28)17-12(20)4-2-5-13(17)21/h1-8,25H,9H2
InChIKey: JENXIOQPSJSXEN-UHFFFAOYSA-N
SMILES: C1(S(NC2=CC=CC(C(CC3C=CN=C(Cl)N=3)=O)=C2F)(=O)=O)=C(F)C=CC=C1F