3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid

C15H21NO4S — CID 56828894

IUPAC3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(CCC(=O)O)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-12-4-7-14(8-5-12)21(19,20)16-10-2-3-13(11-16)6-9-15(17)18/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,17,18)
InChIKeyXIHNEHWTBWQXJD-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.26
Rot. Bonds5

About 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid

3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid (PubChem CID 56828894) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid
PubChem CID56828894
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(CCC(=O)O)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-12-4-7-14(8-5-12)21(19,20)16-10-2-3-13(11-16)6-9-15(17)18/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,17,18)
InChIKeyXIHNEHWTBWQXJD-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid (CID 56828894) is 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid is Cc1ccc(S(=O)(=O)N2CCCC(CCC(=O)O)C2)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid?
The InChIKey is XIHNEHWTBWQXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-4-7-14(8-5-12)21(19,20)16-10-2-3-13(11-16)6-9-15(17)18/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,17,18).
What are the key properties of 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid?
3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 56828894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).