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244101-02-8 molecular structure
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(2E)-N-(5-bromo-2-methoxybenzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide

ChemBase ID: 172147
Molecular Formular: C27H22BrNO4S
Molecular Mass: 536.43688
Monoisotopic Mass: 535.04529119
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc(cc2)Cc1ccccc1/C=C/C(=O)NS(=O)(=O)c1c(ccc(c1)Br)OC
Canonical SMILES:
COc1ccc(cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2c(c1)cccc2)Br
InChI:
InChI=1S/C27H22BrNO4S/c1-33-25-14-13-24(28)18-26(25)34(31,32)29-27(30)15-12-21-7-3-5-9-23(21)17-19-10-11-20-6-2-4-8-22(20)16-19/h2-16,18H,17H2,1H3,(H,29,30)/b15-12+
InChIKey:
ODTKFNUPVBULRJ-NTCAYCPXSA-N

Cite this record

CBID:172147 http://www.chembase.cn/molecule-172147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-N-(5-bromo-2-methoxybenzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide
IUPAC Traditional name
(2E)-N-(5-bromo-2-methoxybenzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enamide
Synonyms
(2E)-N-[(5-Bromo-2-methoxyphenyl)sulfonyl]-3-[2-(2-naphthalenylmethyl)phenyl]-2-propenamide
CM 9
GW 671021
L-798106
CAS Number
244101-02-8
PubChem SID
164228057
PubChem CID
15551229

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L011500 external link Add to cart
PubChem 15551229 external link
Data Source Data ID Price
TRC
L011500 external link Add to cart Please log in.
Data Source Data ID
PubChem 15551229 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.296832  H Acceptors
H Donor LogD (pH = 5.5) 5.840463 
LogD (pH = 7.4) 5.6793747  Log P 6.619669 
Molar Refractivity 138.4714 cm3 Polarizability 54.657303 Å3
Polar Surface Area 72.47 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 - L011500 external link
L-798106 is a potent and selective prostanoid receptor EP3-selective antagonists. L-798106 has been used in multiple studies to tease out EP3 agonist activity, both in vitro and in vivo. L-798106 successfully blocks the actions of sulprostone, an EP3-sele

REFERENCES

REFERENCES

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  • • Kobayashi, K. et al.: Eur. J. Pharmacol., 660, 375 (2011)
  • • Su, X. et al.: Am. J. Physiol. Renal Physiol., 295, F984 (2011)
  • • Bassil, A.K. et al.: Br. J. Pharmacol. 154, 126 (2011)
  • • Jugus, M.J. et al.: Br. J. Pharmacol., 158, 372 (2011)
  • • Juteau, H. et al.:
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PATENTS

PATENTS

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INTERNET

INTERNET

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