[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone

C20H22FNO3S — CID 110394657

IUPAC[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C20H22FNO3S/c1-15-4-8-17(9-5-15)20(23)18-3-2-12-22(13-18)26(24,25)14-16-6-10-19(21)11-7-16/h4-11,18H,2-3,12-14H2,1H3
InChIKeyYBJIIGZIOSLXAM-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.56
Rot. Bonds5

About [1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone

[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone (PubChem CID 110394657) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone
PubChem CID110394657
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C20H22FNO3S/c1-15-4-8-17(9-5-15)20(23)18-3-2-12-22(13-18)26(24,25)14-16-6-10-19(21)11-7-16/h4-11,18H,2-3,12-14H2,1H3
InChIKeyYBJIIGZIOSLXAM-UHFFFAOYSA-N
XLogP3.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Biphenylyl(1-methyl-3-piperidinyl)methanone
CID 23723212
4-(4-Benzenesulfonyl-piperidin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 11058213
N,N-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1-piperidinesulfonamide
CID 16187917
3-[(2-fluorobiphenyl-4-yl)carbonyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 16189556
[1-(Propane-1-sulfonyl)-piperidin-4-yl]-(3-trifluoromethyl-phenyl)-methanone
CID 647008
3-(4-biphenylylcarbonyl)-N,N-dimethyl-1-piperidinesulfonamide
CID 16187924
(2,5-Difluorophenyl)[1-(3-phenylpropyl)-3-piperidinyl]methanone
CID 16190518
1-(4Fluorophenylsulphonyl)-4-(4-fluorobenzoyl)piperidine
CID 1085098
(4-Fluorophenyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1438176
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
8a-benzyl-2-(butylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442907
1-Methanesulfonyl-3-(4-trifluoromethyl-benzoyl)-piperidin-4-one
CID 66927372

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone (CID 110394657) is [1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone?
The InChIKey is YBJIIGZIOSLXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-15-4-8-17(9-5-15)20(23)18-3-2-12-22(13-18)26(24,25)14-16-6-10-19(21)11-7-16/h4-11,18H,2-3,12-14H2,1H3.
What are the key properties of [1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone?
[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone has a molecular weight of 375.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 110394657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).