2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide

C21H26N2O5S — CID 16930954

IUPAC2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
SMILESCCOc1ccc(OCC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1
InChIInChI=1S/C21H26N2O5S/c1-3-27-19-7-9-20(10-8-19)28-15-21(24)22-18-6-5-16-11-12-23(14-17(16)13-18)29(25,26)4-2/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,24)
InChIKeyGGIVRUVKUVZTOS-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.81
Rot. Bonds8

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

2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide (PubChem CID 16930954) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
PubChem CID16930954
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
SMILESCCOc1ccc(OCC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1
InChIInChI=1S/C21H26N2O5S/c1-3-27-19-7-9-20(10-8-19)28-15-21(24)22-18-6-5-16-11-12-23(14-17(16)13-18)29(25,26)4-2/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,24)
InChIKeyGGIVRUVKUVZTOS-UHFFFAOYSA-N
XLogP2.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-naphthalen-2-yloxyacetamide
CID 16930830
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930561
2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16931008
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenoxyacetamide
CID 16930705
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
2-(4-chlorophenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930122
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide
CID 16930802
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-chlorophenoxy)acetamide
CID 16930706
2-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930837
2-(3-fluorophenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930094
2-(3,5-dimethylphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930551
2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930653

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The IUPAC name of 2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide (CID 16930954) is 2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide.
What is the SMILES notation for 2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The canonical SMILES for 2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide is CCOc1ccc(OCC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The InChIKey is GGIVRUVKUVZTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-27-19-7-9-20(10-8-19)28-15-21(24)22-18-6-5-16-11-12-23(14-17(16)13-18)29(25,26)4-2/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,22,24).
What are the key properties of 2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide has a molecular weight of 418.52 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide is sourced from PubChem (CID 16930954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).