2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one

C24H20ClF2NO3S — CID 91299450

IUPAC2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccc(Cl)cc2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C24H20ClF2NO3S/c25-18-5-11-22(12-6-18)32(30,31)28-14-13-21(29)15-23(28)24(16-1-7-19(26)8-2-16)17-3-9-20(27)10-4-17/h1-12,23-24H,13-15H2
InChIKeyYMAGVRMPVSPMCG-UHFFFAOYSA-N
MW475.94 g/mol
LogP5.17
Rot. Bonds5

About 2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one

2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one (PubChem CID 91299450) has the molecular formula C24H20ClF2NO3S and a molecular weight of 475.94 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one
PubChem CID91299450
Molecular FormulaC24H20ClF2NO3S
Molecular Weight475.94 g/mol
Exact Mass475.08
IUPAC Name2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccc(Cl)cc2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C24H20ClF2NO3S/c25-18-5-11-22(12-6-18)32(30,31)28-14-13-21(29)15-23(28)24(16-1-7-19(26)8-2-16)17-3-9-20(27)10-4-17/h1-12,23-24H,13-15H2
InChIKeyYMAGVRMPVSPMCG-UHFFFAOYSA-N
XLogP5.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one (CID 91299450) is 2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one is O=C1CCN(S(=O)(=O)c2ccc(Cl)cc2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one?
The InChIKey is YMAGVRMPVSPMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2NO3S/c25-18-5-11-22(12-6-18)32(30,31)28-14-13-21(29)15-23(28)24(16-1-7-19(26)8-2-16)17-3-9-20(27)10-4-17/h1-12,23-24H,13-15H2.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one?
2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one has a molecular weight of 475.94 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 91299450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).