2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone

C23H26F2N2O3S — CID 158942516

IUPAC2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
SMILESCc1ccc(F)cc1CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H26F2N2O3S/c1-16-2-5-21(25)12-19(16)13-23(28)26-14-22(15-26)31(29,30)27-10-8-18(9-11-27)17-3-6-20(24)7-4-17/h2-7,12,18,22H,8-11,13-15H2,1H3
InChIKeyJKKUENLAHPRVGL-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.24
Rot. Bonds5

About 2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone

2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone (PubChem CID 158942516) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
PubChem CID158942516
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Name2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
SMILESCc1ccc(F)cc1CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H26F2N2O3S/c1-16-2-5-21(25)12-19(16)13-23(28)26-14-22(15-26)31(29,30)27-10-8-18(9-11-27)17-3-6-20(24)7-4-17/h2-7,12,18,22H,8-11,13-15H2,1H3
InChIKeyJKKUENLAHPRVGL-UHFFFAOYSA-N
XLogP3.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Benzyl-1-piperidyl)-2-oxo-1-phenyl-ethanesulfonic acid
CID 124115198
3-(4-fluorophenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 8381950
1-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylbutan-1-one
CID 16332607
1-(4-Ethylsulfonylpiperazin-1-yl)-2,2-diphenylethanone
CID 1151584
1-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 1151647
2-{[(p-Fluorophenyl)methyl]carbonylamino}ethyl(oxo)-4-phenethyl-1-piperazinyl-lambda-sulfaniumolate
CID 16881293
N-benzylsulfonyl-1-[2-(2,5-difluorophenyl)acetyl]-2-methylazetidine-2-carboxamide
CID 46942994
2-methyl-1-(2-phenylacetyl)-N-[[2-(trifluoromethyl)phenyl]methylsulfonyl]azetidine-2-carboxamide
CID 49795486
4-{3-[2-(2-Fluorophenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide
CID 56869161
[1-[2-(2-Fluorophenyl)-2-methylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 72019017
N-Methyl-2-(2-oxo-5,5-diphenylpiperidin-1-YL)ethanesulfonamide
CID 72842218
1-[2-(Methylsulfonyl)ethyl]-5,5-diphenylpiperidin-2-one
CID 72924338

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone?
The IUPAC name of 2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone (CID 158942516) is 2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone is Cc1ccc(F)cc1CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone?
The InChIKey is JKKUENLAHPRVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-16-2-5-21(25)12-19(16)13-23(28)26-14-22(15-26)31(29,30)27-10-8-18(9-11-27)17-3-6-20(24)7-4-17/h2-7,12,18,22H,8-11,13-15H2,1H3.
What are the key properties of 2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone?
2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone has a molecular weight of 448.54 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 158942516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).