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

C29H31FN2O5S — CID 3418260

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H31FN2O5S/c1-3-20-9-7-10-21(4-2)29(20)31-27(33)19-37-28(34)18-26-25-11-6-5-8-22(25)16-17-32(26)38(35,36)24-14-12-23(30)13-15-24/h5-15,26H,3-4,16-19H2,1-2H3,(H,31,33)
InChIKeyBPSMFQOEMGTZFH-UHFFFAOYSA-N
MW538.64 g/mol
LogP4.81
Rot. Bonds9

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

[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 3418260) has the molecular formula C29H31FN2O5S and a molecular weight of 538.64 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID3418260
Molecular FormulaC29H31FN2O5S
Molecular Weight538.64 g/mol
Exact Mass538.19
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H31FN2O5S/c1-3-20-9-7-10-21(4-2)29(20)31-27(33)19-37-28(34)18-26-25-11-6-5-8-22(25)16-17-32(26)38(35,36)24-14-12-23(30)13-15-24/h5-15,26H,3-4,16-19H2,1-2H3,(H,31,33)
InChIKeyBPSMFQOEMGTZFH-UHFFFAOYSA-N
XLogP4.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 4025310
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2332636
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2402288
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2433423
[2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2998169
(2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 3655300
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3910863
[2-(2,4-Dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2097087
[2-(3,5-Dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2390201
[2-(2,3-Dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2100125
[2-(2,6-Dimethylanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 2337895
[2-(Naphthalen-1-ylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 2433210

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 3418260) is [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCc1cccc(CC)c1NC(=O)COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is BPSMFQOEMGTZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O5S/c1-3-20-9-7-10-21(4-2)29(20)31-27(33)19-37-28(34)18-26-25-11-6-5-8-22(25)16-17-32(26)38(35,36)24-14-12-23(30)13-15-24/h5-15,26H,3-4,16-19H2,1-2H3,(H,31,33).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 538.64 g/mol, XLogP of 4.81, 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-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 3418260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).