2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide

C20H24N2O4S — CID 71806143

IUPAC2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)CCOc3ccccc3)cc2C1
InChIInChI=1S/C20H24N2O4S/c1-2-20(23)22-11-10-16-8-9-18(14-17(16)15-22)21-27(24,25)13-12-26-19-6-4-3-5-7-19/h3-9,14,21H,2,10-13,15H2,1H3
InChIKeyROMSEEWBAYBPQR-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.80
Rot. Bonds7

About 2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide

2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide (PubChem CID 71806143) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide
PubChem CID71806143
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)CCOc3ccccc3)cc2C1
InChIInChI=1S/C20H24N2O4S/c1-2-20(23)22-11-10-16-8-9-18(14-17(16)15-22)21-27(24,25)13-12-26-19-6-4-3-5-7-19/h3-9,14,21H,2,10-13,15H2,1H3
InChIKeyROMSEEWBAYBPQR-UHFFFAOYSA-N
XLogP2.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide
CID 16943886
1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16943876
4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943864
2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942951
4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799
2,4-dimethoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943836
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide
CID 16943958
2-(4-ethylphenoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16943044
N-methyl-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644291
2-(2-methylphenoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16943033
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 16943052
3-chloro-4-fluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943813

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide?
The IUPAC name of 2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide (CID 71806143) is 2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide.
What is the SMILES notation for 2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide?
The canonical SMILES for 2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide is CCC(=O)N1CCc2ccc(NS(=O)(=O)CCOc3ccccc3)cc2C1.
What is the InChIKey of 2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide?
The InChIKey is ROMSEEWBAYBPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-2-20(23)22-11-10-16-8-9-18(14-17(16)15-22)21-27(24,25)13-12-26-19-6-4-3-5-7-19/h3-9,14,21H,2,10-13,15H2,1H3.
What are the key properties of 2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide?
2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide has a molecular weight of 388.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide is sourced from PubChem (CID 71806143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).