1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone

C23H28FNO3S — CID 58190449

IUPAC1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(F)(C(=O)Cc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C23H28FNO3S/c1-17(2)20-8-6-19(7-9-20)16-22(26)23(24)12-14-25(15-13-23)29(27,28)21-10-4-18(3)5-11-21/h4-11,17H,12-16H2,1-3H3
InChIKeyAMIWQZMOUNFQON-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone

1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone (PubChem CID 58190449) has the molecular formula C23H28FNO3S and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone
PubChem CID58190449
Molecular FormulaC23H28FNO3S
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Name1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(F)(C(=O)Cc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C23H28FNO3S/c1-17(2)20-8-6-19(7-9-20)16-22(26)23(24)12-14-25(15-13-23)29(27,28)21-10-4-18(3)5-11-21/h4-11,17H,12-16H2,1-3H3
InChIKeyAMIWQZMOUNFQON-UHFFFAOYSA-N
XLogP4.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
8a-benzyl-2-(4-fluorophenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442918
8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
8a-benzyl-2-(biphenyl-4-sulfonyl)-1,3,4,7,8,8a-hexahydro-2H-isoquinolin-6-one
CID 44442929
5,5-Dimethyl-2-{[1-(phenylsulfonyl)-4-piperidinyl]carbonyl}-1,3-cyclohexanedione
CID 3262567
2-[1-(Benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione
CID 3839392
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
4-((2-(4-Tert-butylphenylsulfonyl)-6-oxo-1,2,3,4,6,7,8,8a-octahydroisoquinolin-8a-yl)methyl)benzonitrile
CID 44442964
1-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylbutan-1-one
CID 16332607
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone (CID 58190449) is 1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone is Cc1ccc(S(=O)(=O)N2CCC(F)(C(=O)Cc3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone?
The InChIKey is AMIWQZMOUNFQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3S/c1-17(2)20-8-6-19(7-9-20)16-22(26)23(24)12-14-25(15-13-23)29(27,28)21-10-4-18(3)5-11-21/h4-11,17H,12-16H2,1-3H3.
What are the key properties of 1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone?
1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone has a molecular weight of 417.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 58190449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).