1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid

C13H17NO4S — CID 2928142

IUPAC1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-10-5-7-11(8-6-10)19(17,18)14-9-3-2-4-12(14)13(15)16/h5-8,12H,2-4,9H2,1H3,(H,15,16)
InChIKeyGCWLCINIEOOJGU-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.62
Rot. Bonds3

About 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid

1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 2928142) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID2928142
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-10-5-7-11(8-6-10)19(17,18)14-9-3-2-4-12(14)13(15)16/h5-8,12H,2-4,9H2,1H3,(H,15,16)
InChIKeyGCWLCINIEOOJGU-UHFFFAOYSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid (CID 2928142) is 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is GCWLCINIEOOJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10-5-7-11(8-6-10)19(17,18)14-9-3-2-4-12(14)13(15)16/h5-8,12H,2-4,9H2,1H3,(H,15,16).
What are the key properties of 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 2928142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).