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

C23H26ClFN2O3S — CID 157457723

IUPAC1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone
SMILESCc1ccc(F)cc1CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C23H26ClFN2O3S/c1-16-2-7-21(25)12-19(16)13-23(28)26-14-22(15-26)31(29,30)27-10-8-18(9-11-27)17-3-5-20(24)6-4-17/h2-7,12,18,22H,8-11,13-15H2,1H3
InChIKeyBTOFIOYVJRTHHR-UHFFFAOYSA-N
MW464.99 g/mol
LogP3.75
Rot. Bonds5

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

1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone (PubChem CID 157457723) has the molecular formula C23H26ClFN2O3S and a molecular weight of 464.99 g/mol. Its IUPAC name is 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone
PubChem CID157457723
Molecular FormulaC23H26ClFN2O3S
Molecular Weight464.99 g/mol
Exact Mass464.13
IUPAC Name1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone
SMILESCc1ccc(F)cc1CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C23H26ClFN2O3S/c1-16-2-7-21(25)12-19(16)13-23(28)26-14-22(15-26)31(29,30)27-10-8-18(9-11-27)17-3-5-20(24)6-4-17/h2-7,12,18,22H,8-11,13-15H2,1H3
InChIKeyBTOFIOYVJRTHHR-UHFFFAOYSA-N
XLogP3.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Chlorophenyl)-1-[3-(1-methanesulfonylpiperidin-4-YL)pyrrolidin-1-YL]ethan-1-one
CID 91910261
3-(4-Chloro-3-fluorophenyl)-1-(4-(isobutylsulfonyl)piperidin-1-yl)propan-1-one
CID 90590110
(4S)-4-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]hexane-2-sulfonamide
CID 140573067
1-[3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone
CID 158409478
2-(5-Fluoro-2-methylphenyl)-1-[3-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]ethanone
CID 158942516
4-[1-[1-[2-(5-Fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
CID 162006050
N-[[(2R,3R)-1-[(1R,2R)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide
CID 169240262
N-[[(2R,3R)-1-[(1S,2S)-2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide
CID 169240341
N-[[(2S,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)phenyl]-2-fluorocyclopropanecarbonyl]-3-methylazetidin-2-yl]methyl]ethanesulfinamide
CID 170295399
N-[[(2R,3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide
CID 176848316
N-[[(2R,3R)-1-[2-[4-chloro-2-(2,6-difluorophenyl)-6-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide
CID 176849042
N-[[(2R,3R)-1-[(1S,2S)-2-[2-(2-chlorophenyl)-4-fluorophenyl]-2-fluorocyclopropanecarbonyl]-3-fluoroazetidin-2-yl]methyl]ethanesulfonamide
CID 176849082

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone?
The IUPAC name of 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone (CID 157457723) is 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone is Cc1ccc(F)cc1CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone?
The InChIKey is BTOFIOYVJRTHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O3S/c1-16-2-7-21(25)12-19(16)13-23(28)26-14-22(15-26)31(29,30)27-10-8-18(9-11-27)17-3-5-20(24)6-4-17/h2-7,12,18,22H,8-11,13-15H2,1H3.
What are the key properties of 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone?
1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone has a molecular weight of 464.99 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-2-(5-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 157457723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).