3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid

C18H26N2O5S — CID 72852841

IUPAC3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCOC1CCN(S(=O)(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)CC1
InChIInChI=1S/C18H26N2O5S/c1-25-17-7-10-19(11-8-17)26(23,24)20-9-3-6-16(13-20)14-4-2-5-15(12-14)18(21)22/h2,4-5,12,16-17H,3,6-11,13H2,1H3,(H,21,22)
InChIKeyQAROHDIUNVWHKU-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.92
Rot. Bonds5

About 3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid

3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid (PubChem CID 72852841) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
PubChem CID72852841
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCOC1CCN(S(=O)(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)CC1
InChIInChI=1S/C18H26N2O5S/c1-25-17-7-10-19(11-8-17)26(23,24)20-9-3-6-16(13-20)14-4-2-5-15(12-14)18(21)22/h2,4-5,12,16-17H,3,6-11,13H2,1H3,(H,21,22)
InChIKeyQAROHDIUNVWHKU-UHFFFAOYSA-N
XLogP1.92
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid (CID 72852841) is 3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid is COC1CCN(S(=O)(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)CC1.
What is the InChIKey of 3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
The InChIKey is QAROHDIUNVWHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-25-17-7-10-19(11-8-17)26(23,24)20-9-3-6-16(13-20)14-4-2-5-15(12-14)18(21)22/h2,4-5,12,16-17H,3,6-11,13H2,1H3,(H,21,22).
What are the key properties of 3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid?
3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid has a molecular weight of 382.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxypiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid is sourced from PubChem (CID 72852841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).