2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one

C24H20ClF2NO3S — CID 90895148

IUPAC2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cccc(Cl)c2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C24H20ClF2NO3S/c25-18-2-1-3-22(14-18)32(30,31)28-13-12-21(29)15-23(28)24(16-4-8-19(26)9-5-16)17-6-10-20(27)11-7-17/h1-11,14,23-24H,12-13,15H2
InChIKeyIETMPWFDKCDCFT-UHFFFAOYSA-N
MW475.94 g/mol
LogP5.17
Rot. Bonds5

About 2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one

2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one (PubChem CID 90895148) has the molecular formula C24H20ClF2NO3S and a molecular weight of 475.94 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one
PubChem CID90895148
Molecular FormulaC24H20ClF2NO3S
Molecular Weight475.94 g/mol
Exact Mass475.08
IUPAC Name2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cccc(Cl)c2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C24H20ClF2NO3S/c25-18-2-1-3-22(14-18)32(30,31)28-13-12-21(29)15-23(28)24(16-4-8-19(26)9-5-16)17-6-10-20(27)11-7-17/h1-11,14,23-24H,12-13,15H2
InChIKeyIETMPWFDKCDCFT-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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Related Compounds

2-[bis(4-fluorophenyl)methyl]-1-quinolin-8-ylsulfonylpiperidin-4-one
CID 91602279
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1-[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
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(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
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2-benzhydryl-1-(3-methylphenyl)sulfonylazetidine
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(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpiperazine
CID 82755471
1-(3-chlorophenyl)sulfonyl-2-cyclobutylpyrrolidine
CID 110871963
4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66070097
1-(3-chlorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)piperazine
CID 113076262
1-(3-chlorophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763595
(1S,4R,8R)-9-(3-chlorophenyl)sulfonyl-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822080
4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine
CID 106839553

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one (CID 90895148) is 2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one is O=C1CCN(S(=O)(=O)c2cccc(Cl)c2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one?
The InChIKey is IETMPWFDKCDCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2NO3S/c25-18-2-1-3-22(14-18)32(30,31)28-13-12-21(29)15-23(28)24(16-4-8-19(26)9-5-16)17-6-10-20(27)11-7-17/h1-11,14,23-24H,12-13,15H2.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-1-(3-chlorophenyl)sulfonylpiperidin-4-one?
2-[bis(4-fluorophenyl)methyl]-1-(3-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-(3-chlorophenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 90895148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).