1-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid

C13H26N2O6S — CID 126467801

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

About 1-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid

1-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid (PubChem CID 126467801) has the molecular formula C13H26N2O6S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid
PubChem CID126467801
Molecular FormulaC13H26N2O6S
Molecular Weight338.43 g/mol
Exact Mass338.15
IUPAC Name1-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid
SMILESCCC(CC)N1CCN(S(=O)(=O)CC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C11H24N2O2S.C2H2O4/c1-4-11(5-2)12-7-9-13(10-8-12)16(14,15)6-3;3-1(4)2(5)6/h11H,4-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySWMDPIHDYWZKGM-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-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid?
The IUPAC name of 1-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid (CID 126467801) is 1-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid.
What is the SMILES notation for 1-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid?
The canonical SMILES for 1-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid is CCC(CC)N1CCN(S(=O)(=O)CC)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid?
The InChIKey is SWMDPIHDYWZKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S.C2H2O4/c1-4-11(5-2)12-7-9-13(10-8-12)16(14,15)6-3;3-1(4)2(5)6/h11H,4-10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid?
1-ethylsulfonyl-4-pentan-3-ylpiperazine;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-ethylsulfonyl-4-pentan-3-ylpiperazine;oxalic acid is sourced from PubChem (CID 126467801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).