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432531-71-0 molecular structure
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(2E)-N-{4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl}-3-(5-nitrothiophen-2-yl)prop-2-enamide

ChemBase ID: 175051
Molecular Formular: C18H15N5O6S2
Molecular Mass: 461.4716
Monoisotopic Mass: 461.04637523
SMILES and InChIs

SMILES:
c1(nccnc1OC)NS(=O)(=O)c1ccc(cc1)NC(=O)/C=C/c1ccc(s1)[N+](=O)[O-]
Canonical SMILES:
COc1nccnc1NS(=O)(=O)c1ccc(cc1)NC(=O)/C=C/c1ccc(s1)[N+](=O)[O-]
InChI:
InChI=1S/C18H15N5O6S2/c1-29-18-17(19-10-11-20-18)22-31(27,28)14-6-2-12(3-7-14)21-15(24)8-4-13-5-9-16(30-13)23(25)26/h2-11H,1H3,(H,19,22)(H,21,24)/b8-4+
InChIKey:
FNPPHVLYVGMZMZ-XBXARRHUSA-N

Cite this record

CBID:175051 http://www.chembase.cn/molecule-175051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-N-{4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl}-3-(5-nitrothiophen-2-yl)prop-2-enamide
IUPAC Traditional name
necrosulfonamide
Synonyms
N-[4-[[(3-Methoxypyrazinyl)amino]sulfonyl]phenyl]-3-(5-nitro-2-thienyl)-2-propenamide
(E)-N-[4-[N-(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophene-2-yl)acrylamide
Necrosulfonamide
CAS Number
432531-71-0
PubChem SID
164230961
PubChem CID
1566236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N388600 external link Add to cart
PubChem 1566236 external link
Data Source Data ID Price
TRC
N388600 external link Add to cart Please log in.
Data Source Data ID
PubChem 1566236 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.704596  H Acceptors
H Donor LogD (pH = 5.5) 2.4920127 
LogD (pH = 7.4) 1.7919104  Log P 2.672814 
Molar Refractivity 114.3203 cm3 Polarizability 42.831818 Å3
Polar Surface Area 156.1 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
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
200-204°C(dec.) expand Show data source
Storage Condition
Amber Vial, Refrigerator, Under Inert Atmosphere 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 - N388600 external link
Necrosulfonamide specifically blocks necrosis downstream of receptor-interacting serine-threonine kinase 3 (RIP3) activation. RIP3 is a key signalling molecule in the programmed necrosis (necroptosis) pathway.

REFERENCES

REFERENCES

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  • • Sun, L. et al.: Cell, 148, 213 (2012)
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PATENTS

PATENTS

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INTERNET

INTERNET

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