N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide

C20H24N2O5S — CID 16826988

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H24N2O5S/c1-26-18-6-8-19(9-7-18)27-15-20(23)21-11-13-28(24,25)22-12-10-16-4-2-3-5-17(16)14-22/h2-9H,10-15H2,1H3,(H,21,23)
InChIKeyGGDIRHHANZGQKH-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.58
Rot. Bonds8

About N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 16826988) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide
PubChem CID16826988
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H24N2O5S/c1-26-18-6-8-19(9-7-18)27-15-20(23)21-11-13-28(24,25)22-12-10-16-4-2-3-5-17(16)14-22/h2-9H,10-15H2,1H3,(H,21,23)
InChIKeyGGDIRHHANZGQKH-UHFFFAOYSA-N
XLogP1.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propyl]-2-(4-fluorophenoxy)acetamide
CID 27377357
2-(4-methoxyphenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 22578878
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-methoxybenzamide
CID 7601105
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16809519
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(4-methoxyphenoxy)acetamide
CID 32923763
2-(4-methoxyphenoxy)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 25285504
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 16809520
2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide
CID 20934116
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 109000031
N-[2-(azepan-1-ylsulfonyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 110346040
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3,5-dimethylbenzamide
CID 16809503
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 110342745

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide (CID 16826988) is N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is GGDIRHHANZGQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-26-18-6-8-19(9-7-18)27-15-20(23)21-11-13-28(24,25)22-12-10-16-4-2-3-5-17(16)14-22/h2-9H,10-15H2,1H3,(H,21,23).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 404.49 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 16826988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).