CAS 1028252-16-5 Cyclopropanecarboxamide, 1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, (1R,2S)-, 4-methylbenzenesulfonate (1:1) (HCID 72163227)

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1028252-16-5
표준 SMILES: C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: WILXYULVXUTJDF-SOWVLMPRSA-N
분자식: C16H22N2O6S2
평균 분자량: 402.5 g/mol
단동위원소 질량: 402.09192877

개요

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이름 및 식별자

우선 이름: Cyclopropanecarboxamide, 1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, (1R,2S)-, 4-methylbenzenesulfonate (1:1)
IUPAC: 4-methylbenzenesulfonic acid;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
영어명: CyclopropanecarboxaMide, 1-aMino-N-(cyclopropylsulfonyl)-2-ethenyl-,(1R,2S)-, 4-Methylbenzenesulfonate(1:1)
분자식: C16H22N2O6S2
분자량: 402.48

이름 및 동의어

RefChem:581137Cyclopropanecarboxamide, 1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, (1R,2S)-, 4-methylbenzenesulfonate (1:1)1028252-16-5(1R,2S)-1-amino-N-(cyclopropylsulfonyl)-2-vinylcyclopropanecarboxamide 4-methylbenzenesulfonateMFCD25563235(1R,2S)-1-Amino-N-(cyclopropylsulfonyl)-2-ethenylcyclopropanecarboxamide 4-methylbenzenesulfonate (1:1)(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;4-methylbenzenesulfonic acid(1R,2S)-1-Amino-N-(cyclopropylsulfonyl)-2-vinylcyclopropane-1-carboxamide 4-methylbenzenesulfonateN-Methyl-L-valyl-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2-thiazolyl)ethyl]amino]propyl]-1-pyrrolidinyl]-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-L-valinamide(1R,2S)-1-amino-N-(cyclopropylsulfonyl)-2-vinylcyclopropanecarboxamide, p-toluenesulfonate saltC16H22N2O6S2Asunaprevir Intermediate 3

이름 더 보기

(1R,2S)1-AMINO-N-(CYCLOPROPYLSULFONYL)-2-ETHENYL-CYCLOPROPANECARBOXAMIDE PTSA

물성

구조 계산 물성

극성 표면적: 160 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 7
회전 가능 결합 수: 5
무거운 원자 수: 26
형식 전하: 0
복잡도: 614

물리화학적 성질

InChI: InChI=1/C9H14N2O3S.C7H8O3S/c1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;1-6-2-4-7(5-3-6)11(8,9)10/h2,6-7H,1,3-5,10H2,(H,11,12);2-5H,1H3,(H,8,9,10)/t6-,9-;/s3
InChIKey: WILXYULVXUTJDF-XBZGBDCWNA-N
SMILES: S(C1C=CC(C)=CC=1)(O)(=O)=O.C([C@]1(C[C@H]1C=C)N)(=O)NS(C1CC1)(=O)=O |&1:12,14,r|
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
REACH Registrations: Active

안전 및 규제

안전 데이터

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

화학 및 산업

응용 분야 · 1건

Uses(1R,2S)-1-Amino-N-(cyclopropylsulfonyl)-2-vinylcyclopropanecarboxamide 4-methylbenzenesulfonate acts as a reagent in the preparation, SAR of methoxyisoquinoline derivatives and discovery of asunaprevir (BMS-650032), an orally efficacious NS3 protease inhibitor for the treatment of hepatitis C virus infection.