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130964-40-8 molecular structure
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N-(2-{[(2E)-3-phenylprop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide

ChemBase ID: 164774
Molecular Formular: C20H21N3O2S
Molecular Mass: 367.46464
Monoisotopic Mass: 367.13544793
SMILES and InChIs

SMILES:
c1ccc2c(c1S(=O)(=O)NCCNC/C=C/c1ccccc1)ccnc2
Canonical SMILES:
O=S(=O)(c1cccc2c1ccnc2)NCCNC/C=C/c1ccccc1
InChI:
InChI=1S/C20H21N3O2S/c24-26(25,20-10-4-9-18-16-22-13-11-19(18)20)23-15-14-21-12-5-8-17-6-2-1-3-7-17/h1-11,13,16,21,23H,12,14-15H2/b8-5+
InChIKey:
DHYYPPHQZMSVKX-VMPITWQZSA-N

Cite this record

CBID:164774 http://www.chembase.cn/molecule-164774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-{[(2E)-3-phenylprop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide
IUPAC Traditional name
N-(2-{[(2E)-3-phenylprop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide
Synonyms
H-88
N-[2-(p-Cinnamylamino)ethyl]-5-isoquinolone Sulfonamide
CAS Number
130964-40-8
PubChem SID
162258909
PubChem CID
6295855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C442100 external link Add to cart
PubChem 6295855 external link
Data Source Data ID Price
TRC
C442100 external link Add to cart Please log in.
Data Source Data ID
PubChem 6295855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.041111  H Acceptors
H Donor LogD (pH = 5.5) 0.026158707 
LogD (pH = 7.4) 1.7626019  Log P 2.4593127 
Molar Refractivity 105.0615 cm3 Polarizability 42.405518 Å3
Polar Surface Area 71.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off White Solid expand Show data source
Melting Point
84-86°C expand Show data source
Storage Condition
-20°C Freezer 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 - C442100 external link
Selective inhibitor of Protein Kinase A (cyclic AMP-dependeant Protein Kinase).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chijiwa, T. et al.: J. Bio. Chem., 265 (9)
  • • 5267-5272 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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