1-benzyl-4-propylsulfonylpiperazine;oxalic acid

C16H24N2O6S — CID 90483928

IUPAC1-benzyl-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O2S.C2H2O4/c1-2-12-19(17,18)16-10-8-15(9-11-16)13-14-6-4-3-5-7-14;3-1(4)2(5)6/h3-7H,2,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyMDOQKHXRMCYASW-UHFFFAOYSA-N
MW372.44 g/mol
LogP0.70
Rot. Bonds5

About 1-benzyl-4-propylsulfonylpiperazine;oxalic acid

1-benzyl-4-propylsulfonylpiperazine;oxalic acid (PubChem CID 90483928) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-benzyl-4-propylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-benzyl-4-propylsulfonylpiperazine;oxalic acid
PubChem CID90483928
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name1-benzyl-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O2S.C2H2O4/c1-2-12-19(17,18)16-10-8-15(9-11-16)13-14-6-4-3-5-7-14;3-1(4)2(5)6/h3-7H,2,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyMDOQKHXRMCYASW-UHFFFAOYSA-N
XLogP0.70
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 50.70
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-benzyl-4-propylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-benzyl-4-propylsulfonylpiperazine;oxalic acid (CID 90483928) is 1-benzyl-4-propylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-benzyl-4-propylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-benzyl-4-propylsulfonylpiperazine;oxalic acid is CCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzyl-4-propylsulfonylpiperazine;oxalic acid?
The InChIKey is MDOQKHXRMCYASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S.C2H2O4/c1-2-12-19(17,18)16-10-8-15(9-11-16)13-14-6-4-3-5-7-14;3-1(4)2(5)6/h3-7H,2,8-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-benzyl-4-propylsulfonylpiperazine;oxalic acid?
1-benzyl-4-propylsulfonylpiperazine;oxalic acid has a molecular weight of 372.44 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-propylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 90483928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).