3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide

C20H24N2O4S — CID 16929997

IUPAC3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc3c(c2)CN(S(C)(=O)=O)CC3)cc1
InChIInChI=1S/C20H24N2O4S/c1-26-19-8-3-15(4-9-19)5-10-20(23)21-18-7-6-16-11-12-22(27(2,24)25)14-17(16)13-18/h3-4,6-9,13H,5,10-12,14H2,1-2H3,(H,21,23)
InChIKeyYBTFDRYPVXHLOK-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.58
Rot. Bonds6

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

3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide (PubChem CID 16929997) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
PubChem CID16929997
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc3c(c2)CN(S(C)(=O)=O)CC3)cc1
InChIInChI=1S/C20H24N2O4S/c1-26-19-8-3-15(4-9-19)5-10-20(23)21-18-7-6-16-11-12-22(27(2,24)25)14-17(16)13-18/h3-4,6-9,13H,5,10-12,14H2,1-2H3,(H,21,23)
InChIKeyYBTFDRYPVXHLOK-UHFFFAOYSA-N
XLogP2.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930454
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)pentanamide
CID 16929978
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methoxyphenyl)propanamide
CID 16943212
2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930520
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide
CID 16930505
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930561
2-(3,4-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930922
2-(3-fluorophenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930094
3-(4-methoxyphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 110412908
2-(3,5-dimethylphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930551
3-(4-methoxyphenyl)-N-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 27604553
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide
CID 91624485

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide (CID 16929997) is 3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide is COc1ccc(CCC(=O)Nc2ccc3c(c2)CN(S(C)(=O)=O)CC3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide?
The InChIKey is YBTFDRYPVXHLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-26-19-8-3-15(4-9-19)5-10-20(23)21-18-7-6-16-11-12-22(27(2,24)25)14-17(16)13-18/h3-4,6-9,13H,5,10-12,14H2,1-2H3,(H,21,23).
What are the key properties of 3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide?
3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide has a molecular weight of 388.49 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide is sourced from PubChem (CID 16929997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).