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346-18-9 分子结构
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6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

ChemBase编号:1158
分子式:C11H13ClF3N3O4S3
平均质量:439.8818296
单一同位素质量:438.97088125
SMILES和InChIs

SMILES:
Clc1cc2NC(N(S(=O)(=O)c2cc1S(=O)(=O)N)C)CSCC(F)(F)F
Canonical SMILES:
CN1C(CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N
InChI:
InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)
InChIKey:
CYLWJCABXYDINA-UHFFFAOYSA-N

引用这个纪录

CBID:1158 http://www.chembase.cn/molecule-1158.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
IUPAC传统名
renese
polythiazide
别名
Polythiazide
6-Chloro-3,4-dihydro-2-methyl-3-[[2,2,2-trifluoroethyl)thio]methyl]-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-Dioxide
(±)-Nephril
(±)-Polythiazide
6-Chloro-3,4-dihydro-2-methyl-7-sulfamoyl-3-(2,2,2-trifluoroethylthiomethyl)-2H-1,2,4-benzothiadiazine 1,1-Dioxide
Drenusil
NSC 108161
Nephril
P 2525
Renese
CAS号
346-18-9
PubChem SID
160964621
46508633
PubChem CID
4870

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
TRC
P689410 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 9.308278  质子受体
质子供体 LogD (pH = 5.5) 1.1044953 
LogD (pH = 7.4) 1.0997803  Log P 1.1045558 
摩尔折射率 90.5208 cm3 极化性 35.26063 Å3
极化表面积 109.57 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.13  LOG S -3.22 
溶解度 2.64e-01 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
疏水性(logP)
1.90 [SANGSTER (1994)] expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
质检报告
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详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB01324 external link
Item Information
Drug Groups approved
Description A thiazide diuretic with actions and uses similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p826)
Indication Polythiazide is a thiazide diuretic used to decrease edema and decrease blood pressure.
Pharmacology As a thiazide diuretic, Polythiazide inhibits the sodium-chloride symporter which decreases solute reabsorption leading to a retention of water in the urine, as water normally follows solutes. More frequent urination is due to the increased loss of water that has not been retained from the body as a result of a concomitant relationship with sodium loss from the convoluted tubule. The short-term anti-hypertensive action is based on the fact that thiazides decrease preload, decreasing blood pressure
Affected Organisms
Humans and other mammals
External Links
RxList
Drugs.com
Toronto Research Chemicals -  P689410 external link
Polythiazide is a thiazide diuretic. Polythiazide is used in the treatment of hypertension as well as nephrotic syndrome, cirrhosis of the liver, and nutritional edema.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Kaur, J. et al.: J. Ind. Med. Assoc., 48, 13, (1967)
  • Lund-Johansen, P.: Acta Med. Scand., 187, 509 (1967)
  • O'Brien, E.T. et al.: Br. Heart J., 34, 1042 (1967)
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专利

专利

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