2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one

C15H19F3N2O5S2 — CID 55699558

IUPAC2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C15H19F3N2O5S2/c1-11(26(2,22)23)14(21)19-7-9-20(10-8-19)27(24,25)13-5-3-12(4-6-13)15(16,17)18/h3-6,11H,7-10H2,1-2H3
InChIKeyMAFKVHPLKWIIOP-UHFFFAOYSA-N
MW428.45 g/mol
LogP0.97
Rot. Bonds4

About 2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one

2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 55699558) has the molecular formula C15H19F3N2O5S2 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
PubChem CID55699558
Molecular FormulaC15H19F3N2O5S2
Molecular Weight428.45 g/mol
Exact Mass428.07
IUPAC Name2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C15H19F3N2O5S2/c1-11(26(2,22)23)14(21)19-7-9-20(10-8-19)27(24,25)13-5-3-12(4-6-13)15(16,17)18/h3-6,11H,7-10H2,1-2H3
InChIKeyMAFKVHPLKWIIOP-UHFFFAOYSA-N
XLogP0.97
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8726849
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337932
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate
CID 55644586
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26312429
(2R)-2-amino-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265690
(2R)-N-cyclopropyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 8710306

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (CID 55699558) is 2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is CC(C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is MAFKVHPLKWIIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O5S2/c1-11(26(2,22)23)14(21)19-7-9-20(10-8-19)27(24,25)13-5-3-12(4-6-13)15(16,17)18/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 428.45 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 55699558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).