[4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone

C22H25ClFNO5S2 — CID 59447333

IUPAC[4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone
SMILESCC(C)(C1CCN(C(=O)c2cc(F)ccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H25ClFNO5S2/c1-22(2,32(29,30)18-6-4-5-16(23)13-18)15-9-11-25(12-10-15)21(26)19-14-17(24)7-8-20(19)31(3,27)28/h4-8,13-15H,9-12H2,1-3H3
InChIKeyPVUIGLXGMLOSQN-UHFFFAOYSA-N
MW502.03 g/mol
LogP3.99
Rot. Bonds5

About [4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone

[4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone (PubChem CID 59447333) has the molecular formula C22H25ClFNO5S2 and a molecular weight of 502.03 g/mol. Its IUPAC name is [4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone
PubChem CID59447333
Molecular FormulaC22H25ClFNO5S2
Molecular Weight502.03 g/mol
Exact Mass501.08
IUPAC Name[4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone
SMILESCC(C)(C1CCN(C(=O)c2cc(F)ccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H25ClFNO5S2/c1-22(2,32(29,30)18-6-4-5-16(23)13-18)15-9-11-25(12-10-15)21(26)19-14-17(24)7-8-20(19)31(3,27)28/h4-8,13-15H,9-12H2,1-3H3
InChIKeyPVUIGLXGMLOSQN-UHFFFAOYSA-N
XLogP3.99
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.03
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone?
The IUPAC name of [4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone (CID 59447333) is [4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone is CC(C)(C1CCN(C(=O)c2cc(F)ccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of [4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone?
The InChIKey is PVUIGLXGMLOSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO5S2/c1-22(2,32(29,30)18-6-4-5-16(23)13-18)15-9-11-25(12-10-15)21(26)19-14-17(24)7-8-20(19)31(3,27)28/h4-8,13-15H,9-12H2,1-3H3.
What are the key properties of [4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone?
[4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone has a molecular weight of 502.03 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59447333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).