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1189440-79-6 molecular structure
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6-chloro-1,1-dioxo(3-13C,2-15N)-4H-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide

ChemBase ID: 164638
Molecular Formular: C7H6ClN3O4S2
Molecular Mass: 298.70271263
Monoisotopic Mass: 297.94624999
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)S(=O)(=O)[15N]=[13CH]N2)Cl)S(=O)(=O)[15NH2]
Canonical SMILES:
Clc1cc2N[13CH]=[15N]S(=O)(=O)c2cc1S(=O)(=O)[15NH2]
InChI:
InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)/i3+1,9+1,11+1
InChIKey:
JBMKAUGHUNFTOL-FWIHXHLNSA-N

Cite this record

CBID:164638 http://www.chembase.cn/molecule-164638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1,1-dioxo(3-13C,2-15N)-4H-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide
IUPAC Traditional name
6-chloro-1,1-dioxo(3-13C,2-15N)-4H-1λ6,2,4-benzothiadiazine-7-(15N)sulfonamide
Synonyms
6-Chloro-7-sulfamyl-1,2,4-benzothiadiazine-1,1-dioxide-13C,15N2
6-Chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide-13C,15N2 1,1-dioxide
Chlorthiazide-13C,15N2
Chlotride-13C,15N2
Diuril-13C,15N2
Saluric-13C,15N2
Chlorothiazide-13C,15N2
CAS Number
1189440-79-6
PubChem SID
162258773
PubChem CID
46781007

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C380002 external link Add to cart
PubChem 46781007 external link
Data Source Data ID Price
TRC
C380002 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.1031065  H Acceptors
H Donor LogD (pH = 5.5) -0.44231102 
LogD (pH = 7.4) -0.44985485  Log P -0.4421815 
Molar Refractivity 62.5082 cm3 Polarizability 24.935616 Å3
Polar Surface Area 118.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Off-White to Gray Solid expand Show data source
Melting Point
>300°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C380002 external link
Diuretic; antihypertensive.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Brittain, H.G., et al.: Anal. Profiles Drug Subs., 18, 33 (1989)
  • • Yoshida, F., et al.: J. Med. Chem., 43, 2575 (1989)
  • • Luan, F., et al.: Chem. Res. Toxicol., 18, 198 (1989)
  • • Si, H., et al.: Bioorg. Med. Chem., 14, 4834 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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