기본 정보
- 표준 SMILES
CC(C)CN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21- InChIKey
JFLUCCKXAYBETQ-VIFPVBQESA-N- 분자식
- C11H18N2O4S3
- 평균 분자량
- 338.5 g/mol
- 단동위원소 질량
- 338.04287006
개요
decreases intraocular pressure, topically in vivo; inhibits carbonic anhydrase; RN given refers to parent cpd without isomeric designation
이름 및 식별자
- 우선 이름
- Sezolamide
- IUPAC
- (4S)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
- 영어명
- [S,(+)]-4β-(Isobutylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide·hydrochloride
- 분자식
- C11H18N2O4S3
- 분자량
- 338.47
이름 및 동의어
SEZOLAMIDE123308-22-5sezolamidaFC9C0XB7D4DTXSID30869687MK-927sezolamidumRefChem:182638DTXCID5017798355,6-dihydro-4-(2-methylpropyl)amino-4H-thieno(2,3-b)thiopyran-2-sulfonamide-7,7-dioxideSezolamide [INN]CHEMBL417975
이름 더 보기
MK-417(S)-MK-927(S)-5,6-Dihydro-4β-[(2-methylpropyl)amino]-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide(4S)-5,6-Dihydro-4β-[(2-methylpropyl)amino]-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide(S)-4-(isobutylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 5,6-dihydro-4-[(2-methylpropyl)amino]-, 7,7-dioxide, (4S)-[S,(+)]-4β-(Isobutylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide·hydrochloride
UNII-FC9C0XB7D4(4S)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamideSEZOLAMIDE [WHO-DD]SCHEMBL637480JFLUCCKXAYBETQ-VIFPVBQESA-N(S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amideBDBM50041029
데이터베이스 식별자
- CAS
123308-22-5- PubChem CID
- 60693
- DTXSID
DTXSID30869687- ChEMBL
CHEMBL417975- UNII
- FC9C0XB7D4
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 151 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 547
실험 및 물리화학적 성질
LogP-0.03
물리화학적 성질
- 녹는점
- 218 · 218-221 °C
- 끓는 점
- 580.5 · 580.5±60.0 °C(Predicted)
- 밀도
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.42 · 9.42±0.40(Predicted)
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationA class of compounds that reduces the secretion of H+ ions by the proximal kidney tubule through inhibition of CARBONIC ANHYDRASES.
응용 분야
용도Carbonic anhydrase inhibitor.
공급사1 곳
山东子易医药有限公司13173053288 · [email protected]
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