메탄술폰아미드,N-[4-[2-(forMylaMino)아세틸]-5-히드록시-2-페녹시페닐]-
N-(2-(2-Hydroxy-4-(methylsulfonamido)-5-phenoxyphenyl)-2-oxoethyl)formamide
기본 정보
- CAS
149457-03-4- 표준 SMILES
CS(=O)(=O)Nc1cc(O)c(C(=O)CNC=O)cc1Oc1ccccc1- InChIKey
BTXBRUSJXFSAJA-UHFFFAOYSA-N- 분자식
- C16H16N2O6S
- 평균 분자량
- 364.4 g/mol
- 단동위원소 질량
- 364.07290741
이름 및 식별자
- 우선 이름
- N-(2-(2-Hydroxy-4-(methylsulfonamido)-5-phenoxyphenyl)-2-oxoethyl)formamide
- IUPAC
- N-[2-[2-hydroxy-4-(methanesulfonamido)-5-phenoxyphenyl]-2-oxoethyl]formamide
- 현지명
- 메탄술폰아미드,N-[4-[2-(forMylaMino)아세틸]-5-히드록시-2-페녹시페닐]-
- 영어명
- MethanesulfonaMide, N-[4-[2-(forMylaMino)acetyl]-5-hydroxy-2-phenoxyphenyl]-
- 분자식
- C16H16N2O6S
- 분자량
- 364.37
이름 및 동의어
149457-03-4N-(2-(2-Hydroxy-4-(methylsulfonamido)-5-phenoxyphenyl)-2-oxoethyl)formamideMethanesulfonaMide, N-[4-[2-(forMylaMino)acetyl]-5-hydroxy-2-phenoxyphenyl]-Iguratimod Impurity 8N-[2-[2-hydroxy-4-(methanesulfonamido)-5-phenoxyphenyl]-2-oxoethyl]formamideIguratimod Impurity 14N-{2-[2-Hydroxy-4-(methanesulfonamido)-5-phenoxyphenyl]-2-oxoethyl}formamideAGN-PC-0N6CKZSCHEMBL22944813DTXSID10441602MFCD23115708AKOS022173219
이름 더 보기
메탄술폰아미드,N-[4-[2-(forMylaMino)아세틸]-5-히드록시-2-페녹시페닐]-N-[4-[(Formylamino)acetyl]-5-hydroxy-2-phenoxyphenyl]methanesulfonamideEramod Impurity 11Iguratimod Impurity 13N-[4-[2-(forMylaMino)acetyl]-5-hydroxy-2-phenoxyphenyl]-N-{[4-[2-(Formylamino)acetyl]-5-hydroxy-2-phenoxyphenyl}meth...α-formamido-2'-hydroxy-4'-methanesulfonamido-5'-phenoxyacetophenoneN-[5-Hydroxy-4-(2-formamido)acyl-2-phenoxy]phenylmethanesulfonamideN-{[4-[2-(ForMylaMino)acetyl]-5-hydroxy-2-phenoxyphenyl}MethanesulfonaMideForMaMidoMethyl-2-hydroxy-4-Methanesulfonyl aMino -5-phenoxyphenylethanone
DB-213734CS-0370550F758842Hydroxy-4-(methylsulfonamido)-5-phenoxyphenyl)-2-oxoethyl)formamideMethanesulfonamide, N-[4-[2-(formylamino)acetyl]-5-hydroxy-2-phenoxyphenyl]N-[2-[2-hydroxy-4-(methanesulfonamido)-5-phenoxy-phenyl]-2-oxo-ethyl]formamide
데이터베이스 식별자
- CAS
149457-03-4- PubChem CID
- 10546715
- DTXSID
DTXSID10441602- Nikkaji
- J1.227.008I
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 130 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 555
물리화학적 성질
- 끓는 점
- 622.4 · 622.4±65.0 °C(Predicted)
- 밀도
- 1.439 · 1.439±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C, · -20°C, stored under nitrogen
- 산도 계수 (pKa)
- 6.45 · 6.45±0.10(Predicted)
- InChI
- InChI=1S/C16H16N2O6S/c1-25(22,23)18-13-8-14(20)12(15(21)9-17-10-19)7-16(13)24-11-5-3-2-4-6-11/h2-8,10,18,20H,9H2,1H3,(H,17,19)
- InChIKey
- BTXBRUSJXFSAJA-UHFFFAOYSA-N
- SMILES
- CS(NC1=CC(O)=C(C(CNC=O)=O)C=C1OC1=CC=CC=C1)(=O)=O
화학 및 산업
응용 분야
개요MethanesulfonaMide, N-[4-[2-(forMylaMino)acetyl]-5-hydroxy-2-phenoxyphenyl]- is an impurity of Iguratimod, which is used for the treatment of active rheumatoid arthritis.
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