oxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine

C17H33N3O6S — CID 2902725

IUPACoxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine
SMILESCCCN1CCC(N2CCN(S(=O)(=O)CCC)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H31N3O2S.C2H2O4/c1-3-7-16-8-5-15(6-9-16)17-10-12-18(13-11-17)21(19,20)14-4-2;3-1(4)2(5)6/h15H,3-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOTGXVHMIIVOHJD-UHFFFAOYSA-N
MW407.53 g/mol
LogP0.37
Rot. Bonds6

About oxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine

oxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine (PubChem CID 2902725) has the molecular formula C17H33N3O6S and a molecular weight of 407.53 g/mol. Its IUPAC name is oxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine.

Molecular Properties

Compound Nameoxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine
PubChem CID2902725
Molecular FormulaC17H33N3O6S
Molecular Weight407.53 g/mol
Exact Mass407.21
IUPAC Nameoxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine
SMILESCCCN1CCC(N2CCN(S(=O)(=O)CCC)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H31N3O2S.C2H2O4/c1-3-7-16-8-5-15(6-9-16)17-10-12-18(13-11-17)21(19,20)14-4-2;3-1(4)2(5)6/h15H,3-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOTGXVHMIIVOHJD-UHFFFAOYSA-N
XLogP0.37
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine?
The IUPAC name of oxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine (CID 2902725) is oxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine.
What is the SMILES notation for oxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine?
The canonical SMILES for oxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine is CCCN1CCC(N2CCN(S(=O)(=O)CCC)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine?
The InChIKey is OTGXVHMIIVOHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2S.C2H2O4/c1-3-7-16-8-5-15(6-9-16)17-10-12-18(13-11-17)21(19,20)14-4-2;3-1(4)2(5)6/h15H,3-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine?
oxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine has a molecular weight of 407.53 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-(1-propylpiperidin-4-yl)-4-propylsulfonylpiperazine is sourced from PubChem (CID 2902725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).