[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C29H32N2O5S — CID 3349585

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H32N2O5S/c1-3-21-12-10-13-22(4-2)29(21)30-27(32)20-36-28(33)19-26-25-16-9-8-11-23(25)17-18-31(26)37(34,35)24-14-6-5-7-15-24/h5-16,26H,3-4,17-20H2,1-2H3,(H,30,32)
InChIKeyALGACUCLUWUOSZ-UHFFFAOYSA-N
MW520.65 g/mol
LogP4.67
Rot. Bonds9

About [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 3349585) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID3349585
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H32N2O5S/c1-3-21-12-10-13-22(4-2)29(21)30-27(32)20-36-28(33)19-26-25-16-9-8-11-23(25)17-18-31(26)37(34,35)24-14-6-5-7-15-24/h5-16,26H,3-4,17-20H2,1-2H3,(H,30,32)
InChIKeyALGACUCLUWUOSZ-UHFFFAOYSA-N
XLogP4.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 3349585) is [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCc1cccc(CC)c1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is ALGACUCLUWUOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-3-21-12-10-13-22(4-2)29(21)30-27(32)20-36-28(33)19-26-25-16-9-8-11-23(25)17-18-31(26)37(34,35)24-14-6-5-7-15-24/h5-16,26H,3-4,17-20H2,1-2H3,(H,30,32).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 520.65 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 3349585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).