oxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine

C18H28N2O6S — CID 647298

IUPACoxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(CCCc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H26N2O2S.C2H2O4/c1-2-15-21(19,20)18-13-11-17(12-14-18)10-6-9-16-7-4-3-5-8-16;3-1(4)2(5)6/h3-5,7-8H,2,6,9-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyYVBSMZZTRVXAIB-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.13
Rot. Bonds7

About oxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine

oxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine (PubChem CID 647298) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is oxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine.

Molecular Properties

Compound Nameoxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine
PubChem CID647298
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Nameoxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(CCCc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H26N2O2S.C2H2O4/c1-2-15-21(19,20)18-13-11-17(12-14-18)10-6-9-16-7-4-3-5-8-16;3-1(4)2(5)6/h3-5,7-8H,2,6,9-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyYVBSMZZTRVXAIB-UHFFFAOYSA-N
XLogP1.13
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.13
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-(3-phenylpropyl)-4-propylsulfonylpiperazine?
The IUPAC name of oxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine (CID 647298) is oxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine.
What is the SMILES notation for oxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine?
The canonical SMILES for oxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine is CCCS(=O)(=O)N1CCN(CCCc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine?
The InChIKey is YVBSMZZTRVXAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S.C2H2O4/c1-2-15-21(19,20)18-13-11-17(12-14-18)10-6-9-16-7-4-3-5-8-16;3-1(4)2(5)6/h3-5,7-8H,2,6,9-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine?
oxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine has a molecular weight of 400.50 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-(3-phenylpropyl)-4-propylsulfonylpiperazine is sourced from PubChem (CID 647298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).