1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one

C17H24FN3O4S — CID 120712898

IUPAC1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCCC(N3CCNCC3=O)C2)c(C)c1F
InChIInChI=1S/C17H24FN3O4S/c1-12-15(6-5-14(25-2)17(12)18)26(23,24)20-8-3-4-13(11-20)21-9-7-19-10-16(21)22/h5-6,13,19H,3-4,7-11H2,1-2H3
InChIKeyLFOBHFVEHKFAEH-UHFFFAOYSA-N
MW385.46 g/mol
LogP0.73
Rot. Bonds4

About 1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one

1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one (PubChem CID 120712898) has the molecular formula C17H24FN3O4S and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one
PubChem CID120712898
Molecular FormulaC17H24FN3O4S
Molecular Weight385.46 g/mol
Exact Mass385.15
IUPAC Name1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCCC(N3CCNCC3=O)C2)c(C)c1F
InChIInChI=1S/C17H24FN3O4S/c1-12-15(6-5-14(25-2)17(12)18)26(23,24)20-8-3-4-13(11-20)21-9-7-19-10-16(21)22/h5-6,13,19H,3-4,7-11H2,1-2H3
InChIKeyLFOBHFVEHKFAEH-UHFFFAOYSA-N
XLogP0.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one?
The IUPAC name of 1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one (CID 120712898) is 1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one.
What is the SMILES notation for 1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one?
The canonical SMILES for 1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one is COc1ccc(S(=O)(=O)N2CCCC(N3CCNCC3=O)C2)c(C)c1F.
What is the InChIKey of 1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one?
The InChIKey is LFOBHFVEHKFAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4S/c1-12-15(6-5-14(25-2)17(12)18)26(23,24)20-8-3-4-13(11-20)21-9-7-19-10-16(21)22/h5-6,13,19H,3-4,7-11H2,1-2H3.
What are the key properties of 1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one?
1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one has a molecular weight of 385.46 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]piperazin-2-one is sourced from PubChem (CID 120712898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).