1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid

C14H19NO4S — CID 2125347

IUPAC1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C14H19NO4S/c1-10-3-4-13(11(2)9-10)20(18,19)15-7-5-12(6-8-15)14(16)17/h3-4,9,12H,5-8H2,1-2H3,(H,16,17)
InChIKeyHXHCPNPCXHOMLI-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.79
Rot. Bonds3

About 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid

1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 2125347) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID2125347
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C14H19NO4S/c1-10-3-4-13(11(2)9-10)20(18,19)15-7-5-12(6-8-15)14(16)17/h3-4,9,12H,5-8H2,1-2H3,(H,16,17)
InChIKeyHXHCPNPCXHOMLI-UHFFFAOYSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 2125347) is 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is HXHCPNPCXHOMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-3-4-13(11(2)9-10)20(18,19)15-7-5-12(6-8-15)14(16)17/h3-4,9,12H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 2125347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).