3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one

C16H21F3N2O3S — CID 131915293

IUPAC3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O3S/c1-3-4-8-13-15(22)20(2)10-11-21(13)25(23,24)14-9-6-5-7-12(14)16(17,18)19/h5-7,9,13H,3-4,8,10-11H2,1-2H3
InChIKeyAKLILJVFFKWKPL-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.73
Rot. Bonds5

About 3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one

3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one (PubChem CID 131915293) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
PubChem CID131915293
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O3S/c1-3-4-8-13-15(22)20(2)10-11-21(13)25(23,24)14-9-6-5-7-12(14)16(17,18)19/h5-7,9,13H,3-4,8,10-11H2,1-2H3
InChIKeyAKLILJVFFKWKPL-UHFFFAOYSA-N
XLogP2.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
The IUPAC name of 3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one (CID 131915293) is 3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one is CCCCC1C(=O)N(C)CCN1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
The InChIKey is AKLILJVFFKWKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-3-4-8-13-15(22)20(2)10-11-21(13)25(23,24)14-9-6-5-7-12(14)16(17,18)19/h5-7,9,13H,3-4,8,10-11H2,1-2H3.
What are the key properties of 3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one has a molecular weight of 378.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 131915293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).