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

C21H25ClN2O4S — CID 20934116

IUPAC2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCCS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H25ClN2O4S/c1-21(2,28-19-9-7-18(22)8-10-19)20(25)23-12-14-29(26,27)24-13-11-16-5-3-4-6-17(16)15-24/h3-10H,11-15H2,1-2H3,(H,23,25)
InChIKeyVWQBFNJLZRDNGD-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.00
Rot. Bonds7

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

2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide (PubChem CID 20934116) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide
PubChem CID20934116
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCCS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H25ClN2O4S/c1-21(2,28-19-9-7-18(22)8-10-19)20(25)23-12-14-29(26,27)24-13-11-16-5-3-4-6-17(16)15-24/h3-10H,11-15H2,1-2H3,(H,23,25)
InChIKeyVWQBFNJLZRDNGD-UHFFFAOYSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16826988
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2,6-difluorobenzamide
CID 16809508
2-(4-chlorophenoxy)-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide
CID 90532472
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
2-(4-chlorophenyl)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylpropanamide
CID 55873198
2-(4-chlorophenoxy)-2-methyl-N-(5-methylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propanamide
CID 71788250
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 16809520
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16809519
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
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 2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide (CID 20934116) is 2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCS(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide?
The InChIKey is VWQBFNJLZRDNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-21(2,28-19-9-7-18(22)8-10-19)20(25)23-12-14-29(26,27)24-13-11-16-5-3-4-6-17(16)15-24/h3-10H,11-15H2,1-2H3,(H,23,25).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide?
2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide has a molecular weight of 436.96 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 20934116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).