4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one

C14H19FN2O3S — CID 110657069

IUPAC4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one
SMILESCCCCS(=O)(=O)N1CCNC(=O)C1c1ccccc1F
InChIInChI=1S/C14H19FN2O3S/c1-2-3-10-21(19,20)17-9-8-16-14(18)13(17)11-6-4-5-7-12(11)15/h4-7,13H,2-3,8-10H2,1H3,(H,16,18)
InChIKeyAVVISKKTFBICLE-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.43
Rot. Bonds5

About 4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one

4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one (PubChem CID 110657069) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one.

Molecular Properties

Compound Name4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one
PubChem CID110657069
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one
SMILESCCCCS(=O)(=O)N1CCNC(=O)C1c1ccccc1F
InChIInChI=1S/C14H19FN2O3S/c1-2-3-10-21(19,20)17-9-8-16-14(18)13(17)11-6-4-5-7-12(11)15/h4-7,13H,2-3,8-10H2,1H3,(H,16,18)
InChIKeyAVVISKKTFBICLE-UHFFFAOYSA-N
XLogP1.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one?
The IUPAC name of 4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one (CID 110657069) is 4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one.
What is the SMILES notation for 4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one?
The canonical SMILES for 4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one is CCCCS(=O)(=O)N1CCNC(=O)C1c1ccccc1F.
What is the InChIKey of 4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one?
The InChIKey is AVVISKKTFBICLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-2-3-10-21(19,20)17-9-8-16-14(18)13(17)11-6-4-5-7-12(11)15/h4-7,13H,2-3,8-10H2,1H3,(H,16,18).
What are the key properties of 4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one?
4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one has a molecular weight of 314.38 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonyl-3-(2-fluorophenyl)piperazin-2-one is sourced from PubChem (CID 110657069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).