1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one

C13H15ClFNO3S — CID 51093519

IUPAC1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFNO3S/c14-11-9-10(4-5-12(11)15)20(18,19)8-2-7-16-6-1-3-13(16)17/h4-5,9H,1-3,6-8H2
InChIKeyKKAXIBMTISXANO-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.27
Rot. Bonds5

About 1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one

1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one (PubChem CID 51093519) has the molecular formula C13H15ClFNO3S and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one
PubChem CID51093519
Molecular FormulaC13H15ClFNO3S
Molecular Weight319.79 g/mol
Exact Mass319.04
IUPAC Name1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFNO3S/c14-11-9-10(4-5-12(11)15)20(18,19)8-2-7-16-6-1-3-13(16)17/h4-5,9H,1-3,6-8H2
InChIKeyKKAXIBMTISXANO-UHFFFAOYSA-N
XLogP2.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one (CID 51093519) is 1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one is O=C1CCCN1CCCS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one?
The InChIKey is KKAXIBMTISXANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3S/c14-11-9-10(4-5-12(11)15)20(18,19)8-2-7-16-6-1-3-13(16)17/h4-5,9H,1-3,6-8H2.
What are the key properties of 1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one?
1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one has a molecular weight of 319.79 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-fluorophenyl)sulfonylpropyl]pyrrolidin-2-one is sourced from PubChem (CID 51093519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).