Home > Compound List > Compound details
 molecular structure
click picture or here to close

1-phenyl-N-[2-(propane-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]cyclopropane-1-carboxamide

ChemBase ID: 320736
Molecular Formular: C22H26N2O3S
Molecular Mass: 398.51844
Monoisotopic Mass: 398.1664137
SMILES and InChIs

SMILES:
S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1(CC1)c1ccccc1)c2)CCC
Canonical SMILES:
CCCS(=O)(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
InChI:
InChI=1S/C22H26N2O3S/c1-2-14-28(26,27)24-13-10-17-8-9-20(15-18(17)16-24)23-21(25)22(11-12-22)19-6-4-3-5-7-19/h3-9,15H,2,10-14,16H2,1H3,(H,23,25)
InChIKey:
YHVQYDHXNBPJRX-UHFFFAOYSA-N

Cite this record

CBID:320736 http://www.chembase.cn/molecule-320736.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-N-[2-(propane-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]cyclopropane-1-carboxamide
IUPAC Traditional name
1-phenyl-N-[2-(propane-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropane-1-carboxamide
Synonyms
1-phenyl-N-[2-(propylsulfonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]cyclopropanecarboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11047437 external link Add to cart
Data Source Data ID Price
ChemBridge
11047437 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.577175  H Acceptors
H Donor LogD (pH = 5.5) 3.4153087 
LogD (pH = 7.4) 3.4153085  Log P 3.4153087 
Molar Refractivity 112.0371 cm3 Polarizability 43.376225 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.12  LOG S -5.96 
Polar Surface Area 66.48 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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