1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid

C15H28N2O6S — CID 2900132

IUPAC1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(C2CCCC(C)C2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H26N2O2S.C2H2O4/c1-3-18(16,17)15-9-7-14(8-10-15)13-6-4-5-12(2)11-13;3-1(4)2(5)6/h12-13H,3-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKGFUOZHFVMVUNT-UHFFFAOYSA-N
MW364.46 g/mol
LogP0.69
Rot. Bonds3

About 1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid

1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid (PubChem CID 2900132) has the molecular formula C15H28N2O6S and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid
PubChem CID2900132
Molecular FormulaC15H28N2O6S
Molecular Weight364.46 g/mol
Exact Mass364.17
IUPAC Name1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(C2CCCC(C)C2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H26N2O2S.C2H2O4/c1-3-18(16,17)15-9-7-14(8-10-15)13-6-4-5-12(2)11-13;3-1(4)2(5)6/h12-13H,3-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKGFUOZHFVMVUNT-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
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-(3-methylcyclohexyl)piperazine;oxalic acid?
The IUPAC name of 1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid (CID 2900132) is 1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid.
What is the SMILES notation for 1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The canonical SMILES for 1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid is CCS(=O)(=O)N1CCN(C2CCCC(C)C2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The InChIKey is KGFUOZHFVMVUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S.C2H2O4/c1-3-18(16,17)15-9-7-14(8-10-15)13-6-4-5-12(2)11-13;3-1(4)2(5)6/h12-13H,3-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid?
1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid has a molecular weight of 364.46 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid is sourced from PubChem (CID 2900132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).