2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone

C19H30N2O3S — CID 110366745

IUPAC2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCCCCS(=O)(=O)N1CCN(CC(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C19H30N2O3S/c1-5-6-11-25(23,24)21-9-7-20(8-10-21)14-18(22)19-16(3)12-15(2)13-17(19)4/h12-13H,5-11,14H2,1-4H3
InChIKeyZFBZOCZLJLJKAC-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.54
Rot. Bonds7

About 2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone

2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 110366745) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID110366745
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCCCCS(=O)(=O)N1CCN(CC(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C19H30N2O3S/c1-5-6-11-25(23,24)21-9-7-20(8-10-21)14-18(22)19-16(3)12-15(2)13-17(19)4/h12-13H,5-11,14H2,1-4H3
InChIKeyZFBZOCZLJLJKAC-UHFFFAOYSA-N
XLogP2.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-butylsulfonylpiperazin-1-yl)-1-(3,4-dimethylphenyl)ethanone
CID 110366556
2-(azocan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 43219868
4-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]piperazine-1-carbaldehyde
CID 94283320
1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 62036993
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115560594
1-butylsulfonyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110819058
(4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 110328591
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110659279
1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110366862
2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 107405306
1-(4-butylsulfonylpiperazin-1-yl)propan-1-one
CID 110817146

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone (CID 110366745) is 2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone is CCCCS(=O)(=O)N1CCN(CC(=O)c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of 2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is ZFBZOCZLJLJKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-5-6-11-25(23,24)21-9-7-20(8-10-21)14-18(22)19-16(3)12-15(2)13-17(19)4/h12-13H,5-11,14H2,1-4H3.
What are the key properties of 2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone?
2-(4-butylsulfonylpiperazin-1-yl)-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 366.53 g/mol, XLogP of 2.54, 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-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 110366745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).