1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone

C17H25NO3S2 — CID 90585164

IUPAC1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCC(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H25NO3S2/c1-13(2)22-15-6-4-14(5-7-15)12-17(19)18-10-8-16(9-11-18)23(3,20)21/h4-7,13,16H,8-12H2,1-3H3
InChIKeyLHZZSFASXITOBZ-UHFFFAOYSA-N
MW355.53 g/mol
LogP2.77
Rot. Bonds5

About 1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone

1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 90585164) has the molecular formula C17H25NO3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID90585164
Molecular FormulaC17H25NO3S2
Molecular Weight355.53 g/mol
Exact Mass355.13
IUPAC Name1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCC(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H25NO3S2/c1-13(2)22-15-6-4-14(5-7-15)12-17(19)18-10-8-16(9-11-18)23(3,20)21/h4-7,13,16H,8-12H2,1-3H3
InChIKeyLHZZSFASXITOBZ-UHFFFAOYSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 129373830
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110804623
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-phenylphenyl)ethanone
CID 90585167
2-(4-propan-2-ylsulfanylphenyl)-1-(4-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 91815931
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121021523
2-(4-propan-2-ylsulfanylphenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632808
1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 91814471
ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809130
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90591349
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110801924
1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone
CID 18538586
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 119100333

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 90585164) is 1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(CC(=O)N2CCC(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is LHZZSFASXITOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S2/c1-13(2)22-15-6-4-14(5-7-15)12-17(19)18-10-8-16(9-11-18)23(3,20)21/h4-7,13,16H,8-12H2,1-3H3.
What are the key properties of 1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 355.53 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 90585164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).