oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine

C14H28N2O6S — CID 44828265

IUPACoxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(C(CC)CC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H26N2O2S.C2H2O4/c1-4-11-17(15,16)14-9-7-13(8-10-14)12(5-2)6-3;3-1(4)2(5)6/h12H,4-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyMTNUXYDAYSHUJM-UHFFFAOYSA-N
MW352.45 g/mol
LogP0.69
Rot. Bonds6

About oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine

oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine (PubChem CID 44828265) has the molecular formula C14H28N2O6S and a molecular weight of 352.45 g/mol. Its IUPAC name is oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine.

Molecular Properties

Compound Nameoxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine
PubChem CID44828265
Molecular FormulaC14H28N2O6S
Molecular Weight352.45 g/mol
Exact Mass352.17
IUPAC Nameoxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(C(CC)CC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H26N2O2S.C2H2O4/c1-4-11-17(15,16)14-9-7-13(8-10-14)12(5-2)6-3;3-1(4)2(5)6/h12H,4-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyMTNUXYDAYSHUJM-UHFFFAOYSA-N
XLogP0.69
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
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 oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine?
The IUPAC name of oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine (CID 44828265) is oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine.
What is the SMILES notation for oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine?
The canonical SMILES for oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine is CCCS(=O)(=O)N1CCN(C(CC)CC)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine?
The InChIKey is MTNUXYDAYSHUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S.C2H2O4/c1-4-11-17(15,16)14-9-7-13(8-10-14)12(5-2)6-3;3-1(4)2(5)6/h12H,4-11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine?
oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine has a molecular weight of 352.45 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-pentan-3-yl-4-propylsulfonylpiperazine is sourced from PubChem (CID 44828265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).