1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid

C15H21NO4S — CID 2770161

IUPAC1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)N2CCCCC2C(=O)O)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-10-8-11(2)14(12(3)9-10)21(19,20)16-7-5-4-6-13(16)15(17)18/h8-9,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyMLBJLSZKKAXPTE-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.24
Rot. Bonds3

About 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid

1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 2770161) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID2770161
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)N2CCCCC2C(=O)O)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-10-8-11(2)14(12(3)9-10)21(19,20)16-7-5-4-6-13(16)15(17)18/h8-9,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyMLBJLSZKKAXPTE-UHFFFAOYSA-N
XLogP2.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid (CID 2770161) is 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid is Cc1cc(C)c(S(=O)(=O)N2CCCCC2C(=O)O)c(C)c1.
What is the InChIKey of 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is MLBJLSZKKAXPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-8-11(2)14(12(3)9-10)21(19,20)16-7-5-4-6-13(16)15(17)18/h8-9,13H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid?
1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 2770161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).