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135-07-9 molecular structure
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6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

ChemBase ID: 117
Molecular Formular: C9H11Cl2N3O4S2
Molecular Mass: 360.23734
Monoisotopic Mass: 358.95680321
SMILES and InChIs

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

Cite this record

CBID:117 http://www.chembase.cn/molecule-117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
IUPAC Traditional name
naturon
methyclothiazide
Brand Name
Aquaresen
Aquatensen
Duretic
Enduron
Enduronum
Synonyms
Methychlothiazide
Methyclothiazid
Methycyclothiazide
Methylchlorothiazide
Methylclothiazide
Methylcyclothiazide
6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
Methyclothiazide
CAS Number
135-07-9
MDL Number
MFCD00242610
PubChem SID
46509197
160963580
PubChem CID
4121

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 9.291687  H Acceptors
H Donor LogD (pH = 5.5) 0.52826226 
LogD (pH = 7.4) 0.5233532  Log P 0.52832526 
Molar Refractivity 77.2777 cm3 Polarizability 30.891014 Å3
Polar Surface Area 109.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.93  LOG S -2.64 
Solubility (Water) 8.24e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
11.2 mg/L expand Show data source
Hydrophobicity(logP)
0.6 expand Show data source
0.937 expand Show data source
Target
Others expand Show data source
Purity
95% expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00232 external link
Item Information
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

REFERENCES

REFERENCES

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