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

C16H21F3N2O6S — CID 2901175

IUPAC1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H19F3N2O2S.C2H2O4/c1-2-22(20,21)19-9-7-18(8-10-19)11-12-5-3-4-6-13(12)14(15,16)17;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyGZJREDBOAXYKIT-UHFFFAOYSA-N
MW426.41 g/mol
LogP1.33
Rot. Bonds4

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

1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 2901175) has the molecular formula C16H21F3N2O6S and a molecular weight of 426.41 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID2901175
Molecular FormulaC16H21F3N2O6S
Molecular Weight426.41 g/mol
Exact Mass426.11
IUPAC Name1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H19F3N2O2S.C2H2O4/c1-2-22(20,21)19-9-7-18(8-10-19)11-12-5-3-4-6-13(12)14(15,16)17;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyGZJREDBOAXYKIT-UHFFFAOYSA-N
XLogP1.33
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 51.33
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 1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 2901175) is 1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is CCS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is GZJREDBOAXYKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S.C2H2O4/c1-2-22(20,21)19-9-7-18(8-10-19)11-12-5-3-4-6-13(12)14(15,16)17;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 426.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 2901175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).