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

C12H24N2O6S — CID 90481322

IUPAC1-butan-2-yl-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCC(C)N1CCN(S(=O)(=O)CC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C10H22N2O2S.C2H2O4/c1-4-10(3)11-6-8-12(9-7-11)15(13,14)5-2;3-1(4)2(5)6/h10H,4-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyOFQCIGXVXZOKBL-UHFFFAOYSA-N
MW324.40 g/mol
LogP-0.09
Rot. Bonds4

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

1-butan-2-yl-4-ethylsulfonylpiperazine;oxalic acid (PubChem CID 90481322) has the molecular formula C12H24N2O6S and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-butan-2-yl-4-ethylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-butan-2-yl-4-ethylsulfonylpiperazine;oxalic acid
PubChem CID90481322
Molecular FormulaC12H24N2O6S
Molecular Weight324.40 g/mol
Exact Mass324.14
IUPAC Name1-butan-2-yl-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCC(C)N1CCN(S(=O)(=O)CC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C10H22N2O2S.C2H2O4/c1-4-10(3)11-6-8-12(9-7-11)15(13,14)5-2;3-1(4)2(5)6/h10H,4-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyOFQCIGXVXZOKBL-UHFFFAOYSA-N
XLogP-0.09
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 5-0.09
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-ethylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-butan-2-yl-4-ethylsulfonylpiperazine;oxalic acid (CID 90481322) is 1-butan-2-yl-4-ethylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-butan-2-yl-4-ethylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-butan-2-yl-4-ethylsulfonylpiperazine;oxalic acid is CCC(C)N1CCN(S(=O)(=O)CC)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-butan-2-yl-4-ethylsulfonylpiperazine;oxalic acid?
The InChIKey is OFQCIGXVXZOKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S.C2H2O4/c1-4-10(3)11-6-8-12(9-7-11)15(13,14)5-2;3-1(4)2(5)6/h10H,4-9H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-butan-2-yl-4-ethylsulfonylpiperazine;oxalic acid?
1-butan-2-yl-4-ethylsulfonylpiperazine;oxalic acid has a molecular weight of 324.40 g/mol, XLogP of -0.09, 4 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-ethylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 90481322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).