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402824-96-8 molecular structure
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6-chloro-4-(6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamidomethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

ChemBase ID: 160484
Molecular Formular: C15H16Cl2N6O8S4
Molecular Mass: 607.48894
Monoisotopic Mass: 605.92895086
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)S(=O)(=O)NCN2CNS(=O)(=O)c1c(cc2c(c1)S(=O)(=O)NCN2)Cl)Cl)S(=O)(=O)N
Canonical SMILES:
Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)NCN1CNS(=O)(=O)c2c1cc(Cl)c(c2)S(=O)(=O)N
InChI:
InChI=1S/C15H16Cl2N6O8S4/c16-8-1-10-14(34(28,29)20-5-19-10)4-13(8)33(26,27)21-6-23-7-22-35(30,31)15-3-12(32(18,24)25)9(17)2-11(15)23/h1-4,19-22H,5-7H2,(H2,18,24,25)
InChIKey:
ARZJHXODDVTRLY-UHFFFAOYSA-N

Cite this record

CBID:160484 http://www.chembase.cn/molecule-160484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-4-(6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamidomethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
IUPAC Traditional name
6-chloro-4-(6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamidomethyl)-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-sulfonamide
Synonyms
HCTZ-CH2-HCTZ
Hydrochlorothiazide Impurity C
N-[[7-(Aminosulfonyl)-6-chloro-2,3-dihydro-1,1-dioxo-4H-1,2,4-benzothiadiazin-4-yl]methyl]-6-chloro-3,4-dihydro-1,1-dioxo-2H-1,2,4-benzothiadiazine-7-sulfonamideHydrochlorothiazide Impurity C;
CAS Number
402824-96-8
PubChem SID
162254619
PubChem CID
24983689

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A629375 external link Add to cart
PubChem 24983689 external link
Data Source Data ID Price
TRC
A629375 external link Add to cart Please log in.
Data Source Data ID
PubChem 24983689 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.736437  H Acceptors 10 
H Donor LogD (pH = 5.5) -0.3539411 
LogD (pH = 7.4) -0.3713166  Log P -0.35371774 
Molar Refractivity 128.1912 cm3 Polarizability 51.805138 Å3
Polar Surface Area 213.94 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetonitrile expand Show data source
DMSO expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
208-212°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A629375 external link
An impurity in bulk Hydrochlorothiazide. Dimer Impurity C.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Daniels, S.L., et al.: J. Pharm. Sci., 70, 211 (1981)
  • • Fang, X., et al.: Pharm. Res., 14, 691 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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