1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium

C15H22F3N2O2S+ — CID 4755997

IUPAC1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
SMILESCCCS(=O)(=O)N1CC[NH+](Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O2S/c1-2-11-23(21,22)20-9-7-19(8-10-20)12-13-5-3-4-6-14(13)15(16,17)18/h3-6H,2,7-12H2,1H3/p+1
InChIKeyXAJISTAXNYCZOL-UHFFFAOYSA-O
MW351.41 g/mol
LogP1.15
Rot. Bonds5

About 1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium

1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium (PubChem CID 4755997) has the molecular formula C15H22F3N2O2S+ and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
PubChem CID4755997
Molecular FormulaC15H22F3N2O2S+
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Name1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
SMILESCCCS(=O)(=O)N1CC[NH+](Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O2S/c1-2-11-23(21,22)20-9-7-19(8-10-20)12-13-5-3-4-6-14(13)15(16,17)18/h3-6H,2,7-12H2,1H3/p+1
InChIKeyXAJISTAXNYCZOL-UHFFFAOYSA-O
XLogP1.15
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium?
The IUPAC name of 1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium (CID 4755997) is 1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium.
What is the SMILES notation for 1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium?
The canonical SMILES for 1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium is CCCS(=O)(=O)N1CC[NH+](Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium?
The InChIKey is XAJISTAXNYCZOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21F3N2O2S/c1-2-11-23(21,22)20-9-7-19(8-10-20)12-13-5-3-4-6-14(13)15(16,17)18/h3-6H,2,7-12H2,1H3/p+1.
What are the key properties of 1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium?
1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium has a molecular weight of 351.41 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium is sourced from PubChem (CID 4755997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).