Home > Compound List > Compound details
91-33-8 molecular structure
click picture or here to close

3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

ChemBase ID: 130577
Molecular Formular: C15H14ClN3O4S3
Molecular Mass: 431.93736
Monoisotopic Mass: 430.98349662
SMILES and InChIs

SMILES:
c1ccc(cc1)CSCC1=Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
Canonical SMILES:
Clc1cc2N=C(CSCc3ccccc3)NS(=O)(=O)c2cc1S(=O)(=O)N
InChI:
InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
InChIKey:
NDTSRXAMMQDVSW-UHFFFAOYSA-N

Cite this record

CBID:130577 http://www.chembase.cn/molecule-130577.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
IUPAC Traditional name
benzothiazide
Synonyms
Benzthiazide
Benzothiazide
benzthiazide
苄噻嗪
CAS Number
91-33-8
EC Number
202-061-0
MDL Number
MFCD00078969
PubChem SID
24891974
162224855
PubChem CID
2343

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.4497867  H Acceptors
H Donor LogD (pH = 5.5) 1.9324813 
LogD (pH = 7.4) 1.2720839  Log P 1.9731762 
Molar Refractivity 104.5741 cm3 Polarizability 41.066883 Å3
Polar Surface Area 118.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
42/43 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H334 expand Show data source
GHS Precautionary statements
P261-P280-P342 + P311 expand Show data source
Target
Others expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle