3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

C25H34N2O6S — CID 16931041

IUPAC3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)cc2C1
InChIInChI=1S/C25H34N2O6S/c1-5-13-34(29,30)27-12-11-18-9-10-21(14-20(18)17-27)26-25(28)19-15-22(31-6-2)24(33-8-4)23(16-19)32-7-3/h9-10,14-16H,5-8,11-13,17H2,1-4H3,(H,26,28)
InChIKeyNYAAQLQNACJJBI-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.23
Rot. Bonds11

About 3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 16931041) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID16931041
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Name3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)cc2C1
InChIInChI=1S/C25H34N2O6S/c1-5-13-34(29,30)27-12-11-18-9-10-21(14-20(18)17-27)26-25(28)19-15-22(31-6-2)24(33-8-4)23(16-19)32-7-3/h9-10,14-16H,5-8,11-13,17H2,1-4H3,(H,26,28)
InChIKeyNYAAQLQNACJJBI-UHFFFAOYSA-N
XLogP4.23
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-difluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931046
methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931007
2-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930837
2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16931008
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide
CID 16930884
5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930984
4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931010
3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930290
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931006

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 16931041) is 3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)cc2C1.
What is the InChIKey of 3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is NYAAQLQNACJJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-5-13-34(29,30)27-12-11-18-9-10-21(14-20(18)17-27)26-25(28)19-15-22(31-6-2)24(33-8-4)23(16-19)32-7-3/h9-10,14-16H,5-8,11-13,17H2,1-4H3,(H,26,28).
What are the key properties of 3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 490.62 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 16931041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).