1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one

C16H21F2NO3S — CID 58728783

IUPAC1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H21F2NO3S/c1-16(2,3)15(20)11-6-8-19(9-7-11)23(21,22)12-4-5-13(17)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyLGBJZULIDHRNCO-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.98
Rot. Bonds3

About 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one

1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 58728783) has the molecular formula C16H21F2NO3S and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one
PubChem CID58728783
Molecular FormulaC16H21F2NO3S
Molecular Weight345.41 g/mol
Exact Mass345.12
IUPAC Name1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H21F2NO3S/c1-16(2,3)15(20)11-6-8-19(9-7-11)23(21,22)12-4-5-13(17)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyLGBJZULIDHRNCO-UHFFFAOYSA-N
XLogP2.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one (CID 58728783) is 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LGBJZULIDHRNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3S/c1-16(2,3)15(20)11-6-8-19(9-7-11)23(21,22)12-4-5-13(17)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one?
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 345.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58728783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).