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

C21H26N2O4S — CID 16943886

IUPAC2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)CCc3ccc(OC)cc3)cc2C1
InChIInChI=1S/C21H26N2O4S/c1-3-21(24)23-12-10-17-6-7-19(14-18(17)15-23)22-28(25,26)13-11-16-4-8-20(27-2)9-5-16/h4-9,14,22H,3,10-13,15H2,1-2H3
InChIKeyLDJHWQJNXGIAJA-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.97
Rot. Bonds7

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

2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide (PubChem CID 16943886) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide
PubChem CID16943886
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide
SMILESCCC(=O)N1CCc2ccc(NS(=O)(=O)CCc3ccc(OC)cc3)cc2C1
InChIInChI=1S/C21H26N2O4S/c1-3-21(24)23-12-10-17-6-7-19(14-18(17)15-23)22-28(25,26)13-11-16-4-8-20(27-2)9-5-16/h4-9,14,22H,3,10-13,15H2,1-2H3
InChIKeyLDJHWQJNXGIAJA-UHFFFAOYSA-N
XLogP2.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide
CID 71806143
2,4-dimethoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943836
1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16943876
4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799
1-(4-methoxyphenyl)-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
CID 16944165
4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943864
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-(4-methoxyphenyl)ethanesulfonamide
CID 40889543
2-(4-ethylphenoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16943044
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methoxyphenyl)ethanesulfonamide
CID 42064977
2-[2-(4-methoxyphenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644288
3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
CID 16929997
N-[(4-methoxyphenyl)methyl]-5-propanoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-sulfonamide
CID 53156283

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide (CID 16943886) is 2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide is CCC(=O)N1CCc2ccc(NS(=O)(=O)CCc3ccc(OC)cc3)cc2C1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide?
The InChIKey is LDJHWQJNXGIAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-21(24)23-12-10-17-6-7-19(14-18(17)15-23)22-28(25,26)13-11-16-4-8-20(27-2)9-5-16/h4-9,14,22H,3,10-13,15H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide?
2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)ethanesulfonamide is sourced from PubChem (CID 16943886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).