1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone

C11H20F3N3O3S — CID 78958493

IUPAC1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)CNCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3O3S/c1-2-7-21(19,20)17-5-3-16(4-6-17)10(18)8-15-9-11(12,13)14/h15H,2-9H2,1H3
InChIKeyQDHBRYMDWYQCQZ-UHFFFAOYSA-N
MW331.36 g/mol
LogP0.02
Rot. Bonds6

About 1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone

1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone (PubChem CID 78958493) has the molecular formula C11H20F3N3O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone.

Molecular Properties

Compound Name1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
PubChem CID78958493
Molecular FormulaC11H20F3N3O3S
Molecular Weight331.36 g/mol
Exact Mass331.12
IUPAC Name1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)CNCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3O3S/c1-2-7-21(19,20)17-5-3-16(4-6-17)10(18)8-15-9-11(12,13)14/h15H,2-9H2,1H3
InChIKeyQDHBRYMDWYQCQZ-UHFFFAOYSA-N
XLogP0.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The IUPAC name of 1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone (CID 78958493) is 1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone.
What is the SMILES notation for 1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The canonical SMILES for 1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone is CCCS(=O)(=O)N1CCN(C(=O)CNCC(F)(F)F)CC1.
What is the InChIKey of 1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The InChIKey is QDHBRYMDWYQCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O3S/c1-2-7-21(19,20)17-5-3-16(4-6-17)10(18)8-15-9-11(12,13)14/h15H,2-9H2,1H3.
What are the key properties of 1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone has a molecular weight of 331.36 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone is sourced from PubChem (CID 78958493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).