2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone

C18H28N2O3S — CID 110366556

IUPAC2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone
SMILESCCCCS(=O)(=O)N1CCN(CC(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-5-12-24(22,23)20-10-8-19(9-11-20)14-18(21)17-7-6-15(2)16(3)13-17/h6-7,13H,4-5,8-12,14H2,1-3H3
InChIKeyLKGFNCWVDUFLOP-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.23
Rot. Bonds7

About 2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone

2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone (PubChem CID 110366556) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone
PubChem CID110366556
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone
SMILESCCCCS(=O)(=O)N1CCN(CC(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-5-12-24(22,23)20-10-8-19(9-11-20)14-18(21)17-7-6-15(2)16(3)13-17/h6-7,13H,4-5,8-12,14H2,1-3H3
InChIKeyLKGFNCWVDUFLOP-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 110366745
1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110366862
1-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 110366560
2-(4-ethylsulfonylpiperazin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110368725
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
CID 110810321
1-(3,4-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63610782
1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63635500
1-(4-fluorophenyl)-2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanone
CID 110356968
1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine
CID 113077343
(4-butylsulfonylpiperazin-1-yl)-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108569305
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropyl]-3,4-dimethylbenzamide
CID 42175355
2-(3-aminopyrrolidin-1-yl)-1-(3,4-dimethylphenyl)ethanone
CID 56828796

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone (CID 110366556) is 2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone is CCCCS(=O)(=O)N1CCN(CC(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is LKGFNCWVDUFLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-4-5-12-24(22,23)20-10-8-19(9-11-20)14-18(21)17-7-6-15(2)16(3)13-17/h6-7,13H,4-5,8-12,14H2,1-3H3.
What are the key properties of 2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone?
2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 352.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 110366556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).