2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one

C11H20F3N3O3S — CID 79793678

IUPAC2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(C)(N)C(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3O3S/c1-3-8-21(19,20)17-6-4-16(5-7-17)9(18)10(2,15)11(12,13)14/h3-8,15H2,1-2H3
InChIKeyAEENISULJAYRRP-UHFFFAOYSA-N
MW331.36 g/mol
LogP0.15
Rot. Bonds4

About 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one

2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 79793678) has the molecular formula C11H20F3N3O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID79793678
Molecular FormulaC11H20F3N3O3S
Molecular Weight331.36 g/mol
Exact Mass331.12
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(C)(N)C(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3O3S/c1-3-8-21(19,20)17-6-4-16(5-7-17)9(18)10(2,15)11(12,13)14/h3-8,15H2,1-2H3
InChIKeyAEENISULJAYRRP-UHFFFAOYSA-N
XLogP0.15
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-methylsulfonyl-6-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 53383311
4-(3-Fluoropropylsulfonyl)-6,6-dimethyl-1-propan-2-ylpiperazin-2-one
CID 71976651
1-(4-Ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one
CID 46199858
1-(4-Ethylsulfonylpiperazin-1-yl)-3,3-difluorobutan-1-one
CID 68170403
2,2-Dimethyl-1-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one
CID 126750288
1-[4-(3,3,3-Trifluoropropylsulfonyl)piperazin-1-yl]propan-1-one
CID 126758826
2-Amino-4-methylsulfonyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 61260888
4-(Difluoromethylsulfonyl)-3,3-dimethylpiperazin-2-one
CID 63605898
1-(4-Propylsulfonylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78958493
N-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-4-yl]ethanesulfonamide
CID 79792105
4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 79793052
2-amino-N-(1-ethylsulfonylpiperidin-4-yl)-3,3,3-trifluoro-2-methylpropanamide
CID 79793286

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one (CID 79793678) is 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one is CCCS(=O)(=O)N1CCN(C(=O)C(C)(N)C(F)(F)F)CC1.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is AEENISULJAYRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O3S/c1-3-8-21(19,20)17-6-4-16(5-7-17)9(18)10(2,15)11(12,13)14/h3-8,15H2,1-2H3.
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one?
2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 331.36 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 79793678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).