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

C25H22FNO5S — CID 2352938

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22FNO5S/c26-20-12-10-19(11-13-20)24(28)17-32-25(29)16-23-22-9-5-4-6-18(22)14-15-27(23)33(30,31)21-7-2-1-3-8-21/h1-13,23H,14-17H2/t23-/m0/s1
InChIKeyJKTNFARAXMMLON-QHCPKHFHSA-N
MW467.52 g/mol
LogP3.93
Rot. Bonds7

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

[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 2352938) has the molecular formula C25H22FNO5S and a molecular weight of 467.52 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID2352938
Molecular FormulaC25H22FNO5S
Molecular Weight467.52 g/mol
Exact Mass467.12
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22FNO5S/c26-20-12-10-19(11-13-20)24(28)17-32-25(29)16-23-22-9-5-4-6-18(22)14-15-27(23)33(30,31)21-7-2-1-3-8-21/h1-13,23H,14-17H2/t23-/m0/s1
InChIKeyJKTNFARAXMMLON-QHCPKHFHSA-N
XLogP3.93
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 2352938) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is JKTNFARAXMMLON-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22FNO5S/c26-20-12-10-19(11-13-20)24(28)17-32-25(29)16-23-22-9-5-4-6-18(22)14-15-27(23)33(30,31)21-7-2-1-3-8-21/h1-13,23H,14-17H2/t23-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 467.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 2352938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).