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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).