oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine

C17H23F3N2O6S — CID 653633

IUPACoxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCCCS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H21F3N2O2S.C2H2O4/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;3-1(4)2(5)6/h3-6H,2,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyZWDRVMMUQSBOMF-UHFFFAOYSA-N
MW440.44 g/mol
LogP1.72
Rot. Bonds5

About oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine

oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 653633) has the molecular formula C17H23F3N2O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Nameoxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID653633
Molecular FormulaC17H23F3N2O6S
Molecular Weight440.44 g/mol
Exact Mass440.12
IUPAC Nameoxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCCCS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H21F3N2O2S.C2H2O4/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;3-1(4)2(5)6/h3-6H,2,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyZWDRVMMUQSBOMF-UHFFFAOYSA-N
XLogP1.72
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine (CID 653633) is oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine is CCCS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is ZWDRVMMUQSBOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2S.C2H2O4/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;3-1(4)2(5)6/h3-6H,2,7-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 440.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 653633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).