2-(1-methylpiperidin-4-yl)sulfonylacetic acid

C8H15NO4S — CID 116853674

IUPAC2-(1-methylpiperidin-4-yl)sulfonylacetic acid
SMILESCN1CCC(S(=O)(=O)CC(=O)O)CC1
InChIInChI=1S/C8H15NO4S/c1-9-4-2-7(3-5-9)14(12,13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyCAZMPKGQPPIZJL-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.42
Rot. Bonds3

About 2-(1-methylpiperidin-4-yl)sulfonylacetic acid

2-(1-methylpiperidin-4-yl)sulfonylacetic acid (PubChem CID 116853674) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)sulfonylacetic acid
PubChem CID116853674
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-(1-methylpiperidin-4-yl)sulfonylacetic acid
SMILESCN1CCC(S(=O)(=O)CC(=O)O)CC1
InChIInChI=1S/C8H15NO4S/c1-9-4-2-7(3-5-9)14(12,13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyCAZMPKGQPPIZJL-UHFFFAOYSA-N
XLogP-0.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)sulfonylacetic acid?
The IUPAC name of 2-(1-methylpiperidin-4-yl)sulfonylacetic acid (CID 116853674) is 2-(1-methylpiperidin-4-yl)sulfonylacetic acid.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)sulfonylacetic acid?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)sulfonylacetic acid is CN1CCC(S(=O)(=O)CC(=O)O)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)sulfonylacetic acid?
The InChIKey is CAZMPKGQPPIZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-9-4-2-7(3-5-9)14(12,13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(1-methylpiperidin-4-yl)sulfonylacetic acid?
2-(1-methylpiperidin-4-yl)sulfonylacetic acid has a molecular weight of 221.28 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)sulfonylacetic acid is sourced from PubChem (CID 116853674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).