1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid

C15H28N2O6S — CID 90483746

IUPAC1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(C2CCCCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H26N2O2S.C2H2O4/c1-2-18(16,17)15-11-9-14(10-12-15)13-7-5-3-4-6-8-13;3-1(4)2(5)6/h13H,2-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyGCIQNTZQUCUFTR-UHFFFAOYSA-N
MW364.46 g/mol
LogP0.83
Rot. Bonds3

About 1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid

1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid (PubChem CID 90483746) has the molecular formula C15H28N2O6S and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid
PubChem CID90483746
Molecular FormulaC15H28N2O6S
Molecular Weight364.46 g/mol
Exact Mass364.17
IUPAC Name1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(C2CCCCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H26N2O2S.C2H2O4/c1-2-18(16,17)15-11-9-14(10-12-15)13-7-5-3-4-6-8-13;3-1(4)2(5)6/h13H,2-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyGCIQNTZQUCUFTR-UHFFFAOYSA-N
XLogP0.83
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 50.83
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-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid (CID 90483746) is 1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid is CCS(=O)(=O)N1CCN(C2CCCCCC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid?
The InChIKey is GCIQNTZQUCUFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S.C2H2O4/c1-2-18(16,17)15-11-9-14(10-12-15)13-7-5-3-4-6-8-13;3-1(4)2(5)6/h13H,2-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid?
1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid has a molecular weight of 364.46 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-4-ethylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 90483746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).