1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one

C13H18FN3O3S — CID 103299349

IUPAC1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)c2ncccc2F)CC1
InChIInChI=1S/C13H18FN3O3S/c1-10(2)13(18)16-6-8-17(9-7-16)21(19,20)12-11(14)4-3-5-15-12/h3-5,10H,6-9H2,1-2H3
InChIKeyFPOACJSAAAFCTE-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.71
Rot. Bonds3

About 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 103299349) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID103299349
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)c2ncccc2F)CC1
InChIInChI=1S/C13H18FN3O3S/c1-10(2)13(18)16-6-8-17(9-7-16)21(19,20)12-11(14)4-3-5-15-12/h3-5,10H,6-9H2,1-2H3
InChIKeyFPOACJSAAAFCTE-UHFFFAOYSA-N
XLogP0.71
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one (CID 103299349) is 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(S(=O)(=O)c2ncccc2F)CC1.
What is the InChIKey of 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is FPOACJSAAAFCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-10(2)13(18)16-6-8-17(9-7-16)21(19,20)12-11(14)4-3-5-15-12/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 315.37 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103299349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).