4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide

C22H28N2O4S — CID 86897613

IUPAC4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide
SMILESCOc1ccccc1CC(C)CC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C22H28N2O4S/c1-16(13-17-7-4-5-10-21(17)28-2)14-22(25)23-20-9-6-8-18-15-24(29(3,26)27)12-11-19(18)20/h4-10,16H,11-15H2,1-3H3,(H,23,25)
InChIKeyHBKMZLUEBPLPNX-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.22
Rot. Bonds7

About 4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide

4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide (PubChem CID 86897613) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide
PubChem CID86897613
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide
SMILESCOc1ccccc1CC(C)CC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C22H28N2O4S/c1-16(13-17-7-4-5-10-21(17)28-2)14-22(25)23-20-9-6-8-18-15-24(29(3,26)27)12-11-19(18)20/h4-10,16H,11-15H2,1-3H3,(H,23,25)
InChIKeyHBKMZLUEBPLPNX-UHFFFAOYSA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylpentanamide
CID 167884999
2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide
CID 86878392
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 86878479
1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880487
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880483
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880478
N-(2-amino-5-methoxyphenyl)-4-(2-methoxyphenyl)-3-methylbutanamide
CID 119420675
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880469
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
CID 86878500
4-(2-methoxyphenyl)-3-methyl-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119445159
N-[(2S)-1-aminopropan-2-yl]-4-(2-methoxyphenyl)-3-methylbutanamide
CID 120504695
4-(2-methoxyphenyl)-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119449852

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide?
The IUPAC name of 4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide (CID 86897613) is 4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide.
What is the SMILES notation for 4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide?
The canonical SMILES for 4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide is COc1ccccc1CC(C)CC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2.
What is the InChIKey of 4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide?
The InChIKey is HBKMZLUEBPLPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16(13-17-7-4-5-10-21(17)28-2)14-22(25)23-20-9-6-8-18-15-24(29(3,26)27)12-11-19(18)20/h4-10,16H,11-15H2,1-3H3,(H,23,25).
What are the key properties of 4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide?
4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide has a molecular weight of 416.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide is sourced from PubChem (CID 86897613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).