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

C21H26N2O5S — CID 16809519

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C21H26N2O5S/c1-27-19-8-7-16(13-20(19)28-2)14-21(24)22-10-12-29(25,26)23-11-9-17-5-3-4-6-18(17)15-23/h3-8,13H,9-12,14-15H2,1-2H3,(H,22,24)
InChIKeyZOZDFVRCXCIHEZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.75
Rot. Bonds8

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 16809519) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID16809519
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C21H26N2O5S/c1-27-19-8-7-16(13-20(19)28-2)14-21(24)22-10-12-29(25,26)23-11-9-17-5-3-4-6-18(17)15-23/h3-8,13H,9-12,14-15H2,1-2H3,(H,22,24)
InChIKeyZOZDFVRCXCIHEZ-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylsulfonylethyl)acetamide
CID 110287567
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 16809520
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16889197
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16826988
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-2-methoxyacetamide
CID 16827039
2-(3,4-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930922
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-methoxybenzamide
CID 7601105
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3,5-dimethylbenzamide
CID 16809503
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 37496065
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide
CID 16827094
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41234149
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-3-phenylprop-2-enamide
CID 71962180

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 16809519) is N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is ZOZDFVRCXCIHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-19-8-7-16(13-20(19)28-2)14-21(24)22-10-12-29(25,26)23-11-9-17-5-3-4-6-18(17)15-23/h3-8,13H,9-12,14-15H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 418.52 g/mol, XLogP of 1.75, 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-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16809519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).