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

C25H24N2O5S — CID 2358078

IUPAC(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C25H24N2O5S/c28-24(26-20-10-3-1-4-11-20)18-32-25(29)17-23-22-14-8-7-9-19(22)15-16-27(23)33(30,31)21-12-5-2-6-13-21/h1-14,23H,15-18H2,(H,26,28)/t23-/m0/s1
InChIKeyIZYUIVCCCKQMRH-QHCPKHFHSA-N
MW464.54 g/mol
LogP3.55
Rot. Bonds7

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

(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 2358078) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID2358078
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C25H24N2O5S/c28-24(26-20-10-3-1-4-11-20)18-32-25(29)17-23-22-14-8-7-9-19(22)15-16-27(23)33(30,31)21-12-5-2-6-13-21/h1-14,23H,15-18H2,(H,26,28)/t23-/m0/s1
InChIKeyIZYUIVCCCKQMRH-QHCPKHFHSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23910364
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 4983420
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23770815
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2344907
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2416649
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 3611026
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23907300
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23764024
phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2391797
[2-(3-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 23991034
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23996628
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23850612

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 2358078) is (2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is IZYUIVCCCKQMRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N2O5S/c28-24(26-20-10-3-1-4-11-20)18-32-25(29)17-23-22-14-8-7-9-19(22)15-16-27(23)33(30,31)21-12-5-2-6-13-21/h1-14,23H,15-18H2,(H,26,28)/t23-/m0/s1.
What are the key properties of (2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 464.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 2358078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).