4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one

C14H17FN2O4S — CID 16863849

IUPAC4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H17FN2O4S/c1-14(2)13(19)16-7-8-17(14)12(18)9-22(20,21)11-5-3-10(15)4-6-11/h3-6H,7-9H2,1-2H3,(H,16,19)
InChIKeyOCGVDMRFEXVEJS-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.34
Rot. Bonds3

About 4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one

4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one (PubChem CID 16863849) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one
PubChem CID16863849
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC Name4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H17FN2O4S/c1-14(2)13(19)16-7-8-17(14)12(18)9-22(20,21)11-5-3-10(15)4-6-11/h3-6H,7-9H2,1-2H3,(H,16,19)
InChIKeyOCGVDMRFEXVEJS-UHFFFAOYSA-N
XLogP0.34
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluorophenyl)sulfonylamino]-N-(2-methyl-2-morpholin-4-ylpropyl)-4-methylsulfanylbutanamide
CID 4878801
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 4830029
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 4802479
4-(4-((4-Fluorophenyl)sulfonyl)butanoyl)-3,3-dimethylpiperazin-2-one
CID 16863882
N-[[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073276
4-(4-((4-Fluorophenyl)thio)butanoyl)-3-methylpiperazin-2-one
CID 44116506
N-tert-butyl-3-(4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxamide
CID 51107723
N-tert-butyl-3-(3-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxamide
CID 51107724
N-tert-butyl-3-(2-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxamide
CID 51107726
3-methylsulfonyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzenesulfonamide
CID 75397086
(S)-3-methyl-4-[3-(phenylsulfonyl)propionyl]-2-piperazinone
CID 42109608
3-Methyl-4-(3-(phenylsulfonyl)propanoyl)piperazin-2-one
CID 44116497

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one (CID 16863849) is 4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)CS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is OCGVDMRFEXVEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4S/c1-14(2)13(19)16-7-8-17(14)12(18)9-22(20,21)11-5-3-10(15)4-6-11/h3-6H,7-9H2,1-2H3,(H,16,19).
What are the key properties of 4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one?
4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 328.37 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)sulfonylacetyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 16863849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).