2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide

C22H28N2O4S — CID 16931008

IUPAC2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)Cc3ccc(OCC)cc3)cc2C1
InChIInChI=1S/C22H28N2O4S/c1-3-13-29(26,27)24-12-11-18-7-8-20(15-19(18)16-24)23-22(25)14-17-5-9-21(10-6-17)28-4-2/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,23,25)
InChIKeyZHLCHZCERYSZGR-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.36
Rot. Bonds8

About 2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide

2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide (PubChem CID 16931008) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
PubChem CID16931008
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)Cc3ccc(OCC)cc3)cc2C1
InChIInChI=1S/C22H28N2O4S/c1-3-13-29(26,27)24-12-11-18-7-8-20(15-19(18)16-24)23-22(25)14-17-5-9-21(10-6-17)28-4-2/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,23,25)
InChIKeyZHLCHZCERYSZGR-UHFFFAOYSA-N
XLogP3.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930954
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethoxyphenyl)acetamide
CID 16942838
methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931041
2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930454
2-(3,4-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930922
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930561
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide
CID 16930983
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-naphthalen-2-yloxyacetamide
CID 16930830
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-thiophen-2-ylacetamide
CID 16930865
3,4-difluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931046

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide (CID 16931008) is 2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide is CCCS(=O)(=O)N1CCc2ccc(NC(=O)Cc3ccc(OCC)cc3)cc2C1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The InChIKey is ZHLCHZCERYSZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-3-13-29(26,27)24-12-11-18-7-8-20(15-19(18)16-24)23-22(25)14-17-5-9-21(10-6-17)28-4-2/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,23,25).
What are the key properties of 2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide has a molecular weight of 416.54 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide is sourced from PubChem (CID 16931008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).