(2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C24H27FN2O5S — CID 3299566

IUPAC(2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCC(=O)N1CCCCC1
InChIInChI=1S/C24H27FN2O5S/c25-19-8-10-20(11-9-19)33(30,31)27-15-12-18-6-2-3-7-21(18)22(27)16-24(29)32-17-23(28)26-13-4-1-5-14-26/h2-3,6-11,22H,1,4-5,12-17H2
InChIKeyKVSWXEFJZHIUNI-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.06
Rot. Bonds6

About (2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

(2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 3299566) has the molecular formula C24H27FN2O5S and a molecular weight of 474.55 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID3299566
Molecular FormulaC24H27FN2O5S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCC(=O)N1CCCCC1
InChIInChI=1S/C24H27FN2O5S/c25-19-8-10-20(11-9-19)33(30,31)27-15-12-18-6-2-3-7-21(18)22(27)16-24(29)32-17-23(28)26-13-4-1-5-14-26/h2-3,6-11,22H,1,4-5,12-17H2
InChIKeyKVSWXEFJZHIUNI-UHFFFAOYSA-N
XLogP3.06
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 3299566) is (2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCC(=O)N1CCCCC1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is KVSWXEFJZHIUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5S/c25-19-8-10-20(11-9-19)33(30,31)27-15-12-18-6-2-3-7-21(18)22(27)16-24(29)32-17-23(28)26-13-4-1-5-14-26/h2-3,6-11,22H,1,4-5,12-17H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
(2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 474.55 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 3299566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).