(2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H25FN2O5S — CID 5175015

IUPAC(2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(OCC(=O)N1CCCCC1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C23H25FN2O5S/c24-19-10-4-5-11-21(19)32(29,30)26-15-18-9-3-2-8-17(18)14-20(26)23(28)31-16-22(27)25-12-6-1-7-13-25/h2-5,8-11,20H,1,6-7,12-16H2
InChIKeyIUOBLIGGZCKKEW-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.50
Rot. Bonds5

About (2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

(2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 5175015) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID5175015
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(OCC(=O)N1CCCCC1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C23H25FN2O5S/c24-19-10-4-5-11-21(19)32(29,30)26-15-18-9-3-2-8-17(18)14-20(26)23(28)31-16-22(27)25-12-6-1-7-13-25/h2-5,8-11,20H,1,6-7,12-16H2
InChIKeyIUOBLIGGZCKKEW-UHFFFAOYSA-N
XLogP2.50
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.50
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-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 5175015) is (2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C(OCC(=O)N1CCCCC1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is IUOBLIGGZCKKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c24-19-10-4-5-11-21(19)32(29,30)26-15-18-9-3-2-8-17(18)14-20(26)23(28)31-16-22(27)25-12-6-1-7-13-25/h2-5,8-11,20H,1,6-7,12-16H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(2-oxo-2-piperidin-1-ylethyl) 2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 2.50, 5 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-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 5175015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).