1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid

C14H26N2O6S — CID 2912928

IUPAC1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid
SMILESCCS(=O)(=O)N1CCC(N2CCCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H24N2O2S.C2H2O4/c1-2-17(15,16)14-10-6-12(7-11-14)13-8-4-3-5-9-13;3-1(4)2(5)6/h12H,2-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyWQHNWVQQRBJQQB-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.44
Rot. Bonds3

About 1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid

1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid (PubChem CID 2912928) has the molecular formula C14H26N2O6S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid
PubChem CID2912928
Molecular FormulaC14H26N2O6S
Molecular Weight350.44 g/mol
Exact Mass350.15
IUPAC Name1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid
SMILESCCS(=O)(=O)N1CCC(N2CCCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H24N2O2S.C2H2O4/c1-2-17(15,16)14-10-6-12(7-11-14)13-8-4-3-5-9-13;3-1(4)2(5)6/h12H,2-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyWQHNWVQQRBJQQB-UHFFFAOYSA-N
XLogP0.44
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.44
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-piperidin-1-ylpiperidine;oxalic acid?
The IUPAC name of 1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid (CID 2912928) is 1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid.
What is the SMILES notation for 1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid?
The canonical SMILES for 1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid is CCS(=O)(=O)N1CCC(N2CCCCC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid?
The InChIKey is WQHNWVQQRBJQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S.C2H2O4/c1-2-17(15,16)14-10-6-12(7-11-14)13-8-4-3-5-9-13;3-1(4)2(5)6/h12H,2-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid?
1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid has a molecular weight of 350.44 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-piperidin-1-ylpiperidine;oxalic acid is sourced from PubChem (CID 2912928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).