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254877-04-8 molecular structure
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2-(4-chlorobenzenesulfonamido)-4,5-dimethoxy-N-[4-(thiomorpholine-4-sulfonyl)phenyl]benzamide

ChemBase ID: 177665
Molecular Formular: C25H26ClN3O7S3
Molecular Mass: 612.13784
Monoisotopic Mass: 611.06214087
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCSCC1)NS(=O)(=O)c1ccc(cc1)Cl)OC)OC
Canonical SMILES:
COc1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)N2CCSCC2)c(cc1OC)NS(=O)(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C25H26ClN3O7S3/c1-35-23-15-21(22(16-24(23)36-2)28-38(31,32)19-7-3-17(26)4-8-19)25(30)27-18-5-9-20(10-6-18)39(33,34)29-11-13-37-14-12-29/h3-10,15-16,28H,11-14H2,1-2H3,(H,27,30)
InChIKey:
YFJKHTZXXMBJEW-UHFFFAOYSA-N

Cite this record

CBID:177665 http://www.chembase.cn/molecule-177665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorobenzenesulfonamido)-4,5-dimethoxy-N-[4-(thiomorpholine-4-sulfonyl)phenyl]benzamide
IUPAC Traditional name
2-(4-chlorobenzenesulfonamido)-4,5-dimethoxy-N-[4-(thiomorpholine-4-sulfonyl)phenyl]benzamide
Synonyms
2-[[(4-Chlorophenyl)sulfonyl]amino]-4,5-dimethoxy-N-[4-(4-thiomorpholinylsulfonyl)phenyl]benzamide
S-3448
CAS Number
254877-04-8
PubChem SID
164233575
PubChem CID
9960542

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S080500 external link Add to cart
PubChem 9960542 external link
Data Source Data ID Price
TRC
S080500 external link Add to cart Please log in.
Data Source Data ID
PubChem 9960542 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.138754  H Acceptors
H Donor LogD (pH = 5.5) 3.247311 
LogD (pH = 7.4) 2.8868976  Log P 3.2560396 
Molar Refractivity 153.4663 cm3 Polarizability 59.80891 Å3
Polar Surface Area 131.11 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S080500 external link
A new class of sGC agonists. A novel anthranilic acid derivatives activating heme-oxidized soluble guanylyl cyclase. Useful for the therapy and prophylaxis of diseases, for example of cardiovascular diseases such as hypertension, angina pectoris, cardiac

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Barshop, B., et al.: Anal. Biochem., 197, 266 (1991)
  • • Foerster, J., et al.: Eur. J. Biochem., 240, 380 (1991)
  • • Oelze, M., et al.: Circ. Res., 87, 999 (1991)
  • • Krumenacker, J., et al.: Brain Res. Bull., 62, 505 ( 2004), Witte, K., et al.: Diabetes, 53, 264
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PATENTS

PATENTS

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INTERNET

INTERNET

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