6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

• ChemBase编号: 117
• 分子式: C9H11Cl2N3O4S2
• 平均质量: 360.23734
• 单一同位素质量: 358.95680321
• SMILES: ClCC1N(S(=O)(=O)c2c(N1)cc(Cl)c(S(=O)(=O)N)c2)C
• Canonical SMILES: ClCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N
• InChI: InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)
• InChIKey: CESYKOGBSMNBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazine-7-sulfonamide; 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
• IUPAC传统名: methyclothiazide; naturon
• 商标名: Aquaresen; Aquatensen; Duretic; Enduron; Enduronum
• 别名: 6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; Methychlothiazide; Methyclothiazid; Methycyclothiazide; Methylchlorothiazide; Methylclothiazide; Methylcyclothiazide; Methyclothiazide

登记号

• CAS号: 135-07-9
• MDL号: MFCD00242610
• PubChem SID: 160963580; 46509197
• PubChem CID: 4121

理论计算性质

JChem

• Acid pKa: 9.291687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52826226
• LogD (pH = 7.4): 0.5233532
• Log P: 0.52832526
• 摩尔折射率: 77.2777 cm^3
• 极化性: 30.891014 Å^3
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.93
• LOG S: -2.64
• 溶解度: 8.24e-01 g/l

分子性质

理化性质

• 溶解度: 11.2 mg/L
• 疏水性(logP): 0.6; 0.937

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: 95%
• 成盐信息: Free Base

详细说明

DrugBank - DB00232

• Drug Groups: approved
• Description: A thiazide diuretic with properties similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p825)
• Indication: For use in the management of hypertension either as the sole therapeutic agent or to enhance the effect of other antihypertensive drugs in the more severe forms of hypertension. Also used as adjunctive therapy in edema associated with congestive heart failure, hepatic cirrhosis, and corticosteroid and estrogen therapy.
• Pharmacology: Methyclothiazide, a diuretic-antihypertensive agent, is a member of the benzothiadiazine (thiazide) class of drugs. Methyclothiazide has a per mg natriuretic activity approximately 100 times that of the prototype thiazide, chlorothiazide. At maximal therapeutic dosages, all thiazides are approximately equal in their diuretic/natriuretic effects. Like other benzothiadiazines, methyclothiazide also has antihypertensive properties, and may be used for this purpose either alone or to enhance the antihypertensive action of other drugs.
• Toxicity: Acute oral toxicity (LD₅₀): >4000 mg/kg [Rat]. Symptoms of overdosage include electrolyte imbalance and signs of potassium deficiency such as confusion, dizziness, muscular weakness, and gastrointestinal disturbances.
• Affected Organisms: Humans and other mammals
• Absorption: Rapidly absorbed following oral administration.
• External Links: RxList; Drugs.com