2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone

C15H28FN3O3S — CID 146149172

IUPAC2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)(CF)CS(=O)(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C15H28FN3O3S/c1-15(2,12-16)13-23(21,22)19-9-7-17(8-10-19)11-14(20)18-5-3-4-6-18/h3-13H2,1-2H3
InChIKeyAIXFPYJANJRZNM-UHFFFAOYSA-N
MW349.47 g/mol
LogP0.55
Rot. Bonds6

About 2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 146149172) has the molecular formula C15H28FN3O3S and a molecular weight of 349.47 g/mol. Its IUPAC name is 2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID146149172
Molecular FormulaC15H28FN3O3S
Molecular Weight349.47 g/mol
Exact Mass349.18
IUPAC Name2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)(CF)CS(=O)(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C15H28FN3O3S/c1-15(2,12-16)13-23(21,22)19-9-7-17(8-10-19)11-14(20)18-5-3-4-6-18/h3-13H2,1-2H3
InChIKeyAIXFPYJANJRZNM-UHFFFAOYSA-N
XLogP0.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 146149172) is 2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone is CC(C)(CF)CS(=O)(=O)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is AIXFPYJANJRZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28FN3O3S/c1-15(2,12-16)13-23(21,22)19-9-7-17(8-10-19)11-14(20)18-5-3-4-6-18/h3-13H2,1-2H3.
What are the key properties of 2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 349.47 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 146149172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).