1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid

C13H26N2O6S — CID 2900393

IUPAC1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(C(C)CC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C11H24N2O2S.C2H2O4/c1-4-10-16(14,15)13-8-6-12(7-9-13)11(3)5-2;3-1(4)2(5)6/h11H,4-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPXLZPGDEIPXQPG-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.30
Rot. Bonds5

About 1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid

1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid (PubChem CID 2900393) has the molecular formula C13H26N2O6S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid
PubChem CID2900393
Molecular FormulaC13H26N2O6S
Molecular Weight338.43 g/mol
Exact Mass338.15
IUPAC Name1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(C(C)CC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C11H24N2O2S.C2H2O4/c1-4-10-16(14,15)13-8-6-12(7-9-13)11(3)5-2;3-1(4)2(5)6/h11H,4-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPXLZPGDEIPXQPG-UHFFFAOYSA-N
XLogP0.30
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.30
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-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid (CID 2900393) is 1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid is CCCS(=O)(=O)N1CCN(C(C)CC)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid?
The InChIKey is PXLZPGDEIPXQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S.C2H2O4/c1-4-10-16(14,15)13-8-6-12(7-9-13)11(3)5-2;3-1(4)2(5)6/h11H,4-10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid?
1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid has a molecular weight of 338.43 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-propylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2900393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).