1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone

C18H28N2O3S — CID 110366862

IUPAC1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(CC(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-13-24(22,23)20-11-9-19(10-12-20)14-18(21)17-7-5-16(6-8-17)15(2)3/h5-8,15H,4,9-14H2,1-3H3
InChIKeyIONGPGGXMCIANY-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.35
Rot. Bonds7

About 1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone

1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone (PubChem CID 110366862) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
PubChem CID110366862
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(CC(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-13-24(22,23)20-11-9-19(10-12-20)14-18(21)17-7-5-16(6-8-17)15(2)3/h5-8,15H,4,9-14H2,1-3H3
InChIKeyIONGPGGXMCIANY-UHFFFAOYSA-N
XLogP2.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-propan-2-ylphenyl)-2-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103499002
2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone
CID 110366556
2-(4-ethylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 63567700
2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 43228365
1-(4-fluorophenyl)-2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanone
CID 110356968
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-(4-propan-2-ylphenyl)ethanone
CID 110366829
1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)butan-1-one
CID 110398563
1-(4-fluorophenyl)-2-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]ethanone
CID 110611230
[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate
CID 139974908
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
2-(4-ethylsulfonylpiperazin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110368725
2-[(4-propan-2-ylbenzoyl)amino]-N-(1-propylsulfonylpiperidin-4-yl)thiophene-3-carboxamide
CID 55962173

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone (CID 110366862) is 1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone is CCCS(=O)(=O)N1CCN(CC(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is IONGPGGXMCIANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-4-13-24(22,23)20-11-9-19(10-12-20)14-18(21)17-7-5-16(6-8-17)15(2)3/h5-8,15H,4,9-14H2,1-3H3.
What are the key properties of 1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone?
1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 352.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110366862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).