3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C18H26FN3O4S — CID 91925763

IUPAC3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)C1=O
InChIInChI=1S/C18H26FN3O4S/c1-14-3-4-15(19)13-17(14)27(24,25)22-9-7-20(8-10-22)16-5-6-21(18(16)23)11-12-26-2/h3-4,13,16H,5-12H2,1-2H3
InChIKeyUEILVZPUCPHSDA-UHFFFAOYSA-N
MW399.49 g/mol
LogP0.69
Rot. Bonds6

About 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 91925763) has the molecular formula C18H26FN3O4S and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID91925763
Molecular FormulaC18H26FN3O4S
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Name3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)C1=O
InChIInChI=1S/C18H26FN3O4S/c1-14-3-4-15(19)13-17(14)27(24,25)22-9-7-20(8-10-22)16-5-6-21(18(16)23)11-12-26-2/h3-4,13,16H,5-12H2,1-2H3
InChIKeyUEILVZPUCPHSDA-UHFFFAOYSA-N
XLogP0.69
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 91925763) is 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)C1=O.
What is the InChIKey of 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is UEILVZPUCPHSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4S/c1-14-3-4-15(19)13-17(14)27(24,25)22-9-7-20(8-10-22)16-5-6-21(18(16)23)11-12-26-2/h3-4,13,16H,5-12H2,1-2H3.
What are the key properties of 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 399.49 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 91925763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).