4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid

C18H20N2O4S — CID 58211051

IUPAC4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid
SMILESCC1CCN(S(=O)(=O)c2cccc(-c3ccc(C(=O)O)cc3)n2)CC1
InChIInChI=1S/C18H20N2O4S/c1-13-9-11-20(12-10-13)25(23,24)17-4-2-3-16(19-17)14-5-7-15(8-6-14)18(21)22/h2-8,13H,9-12H2,1H3,(H,21,22)
InChIKeySQABGXWUIUYSJK-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.87
Rot. Bonds4

About 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid

4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid (PubChem CID 58211051) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid
PubChem CID58211051
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid
SMILESCC1CCN(S(=O)(=O)c2cccc(-c3ccc(C(=O)O)cc3)n2)CC1
InChIInChI=1S/C18H20N2O4S/c1-13-9-11-20(12-10-13)25(23,24)17-4-2-3-16(19-17)14-5-7-15(8-6-14)18(21)22/h2-8,13H,9-12H2,1H3,(H,21,22)
InChIKeySQABGXWUIUYSJK-UHFFFAOYSA-N
XLogP2.87
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid (CID 58211051) is 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid is CC1CCN(S(=O)(=O)c2cccc(-c3ccc(C(=O)O)cc3)n2)CC1.
What is the InChIKey of 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid?
The InChIKey is SQABGXWUIUYSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-13-9-11-20(12-10-13)25(23,24)17-4-2-3-16(19-17)14-5-7-15(8-6-14)18(21)22/h2-8,13H,9-12H2,1H3,(H,21,22).
What are the key properties of 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid?
4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid has a molecular weight of 360.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid is sourced from PubChem (CID 58211051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).