1-benzyl-4-ethylsulfonylpiperazine;oxalic acid

C15H22N2O6S — CID 2902921

IUPAC1-benzyl-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H20N2O2S.C2H2O4/c1-2-18(16,17)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13;3-1(4)2(5)6/h3-7H,2,8-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyDWHYECGXSWNCMT-UHFFFAOYSA-N
MW358.42 g/mol
LogP0.31
Rot. Bonds4

About 1-benzyl-4-ethylsulfonylpiperazine;oxalic acid

1-benzyl-4-ethylsulfonylpiperazine;oxalic acid (PubChem CID 2902921) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-benzyl-4-ethylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-benzyl-4-ethylsulfonylpiperazine;oxalic acid
PubChem CID2902921
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name1-benzyl-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H20N2O2S.C2H2O4/c1-2-18(16,17)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13;3-1(4)2(5)6/h3-7H,2,8-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyDWHYECGXSWNCMT-UHFFFAOYSA-N
XLogP0.31
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-ethylsulfonylpiperazine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-benzyl-4-ethylsulfonylpiperazine;oxalic acid (CID 2902921) is 1-benzyl-4-ethylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-benzyl-4-ethylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-benzyl-4-ethylsulfonylpiperazine;oxalic acid is CCS(=O)(=O)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzyl-4-ethylsulfonylpiperazine;oxalic acid?
The InChIKey is DWHYECGXSWNCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S.C2H2O4/c1-2-18(16,17)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13;3-1(4)2(5)6/h3-7H,2,8-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-benzyl-4-ethylsulfonylpiperazine;oxalic acid?
1-benzyl-4-ethylsulfonylpiperazine;oxalic acid has a molecular weight of 358.42 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2902921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).