1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid

C13H17NO5S — CID 2770163

IUPAC1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO5S/c1-19-11-4-6-12(7-5-11)20(17,18)14-8-2-3-10(9-14)13(15)16/h4-7,10H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyUFFAQFGECWPIEZ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.18
Rot. Bonds4

About 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid

1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 2770163) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID2770163
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO5S/c1-19-11-4-6-12(7-5-11)20(17,18)14-8-2-3-10(9-14)13(15)16/h4-7,10H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyUFFAQFGECWPIEZ-UHFFFAOYSA-N
XLogP1.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid (CID 2770163) is 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is UFFAQFGECWPIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-19-11-4-6-12(7-5-11)20(17,18)14-8-2-3-10(9-14)13(15)16/h4-7,10H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid?
1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 2770163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).