1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid

C16H23NO4S — CID 2404270

IUPAC1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O)CC2)c1C
InChIInChI=1S/C16H23NO4S/c1-10-9-11(2)13(4)15(12(10)3)22(20,21)17-7-5-14(6-8-17)16(18)19/h9,14H,5-8H2,1-4H3,(H,18,19)
InChIKeyJDZUJZPRQPGONL-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.41
Rot. Bonds3

About 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid

1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 2404270) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID2404270
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O)CC2)c1C
InChIInChI=1S/C16H23NO4S/c1-10-9-11(2)13(4)15(12(10)3)22(20,21)17-7-5-14(6-8-17)16(18)19/h9,14H,5-8H2,1-4H3,(H,18,19)
InChIKeyJDZUJZPRQPGONL-UHFFFAOYSA-N
XLogP2.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 2404270) is 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid is Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O)CC2)c1C.
What is the InChIKey of 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is JDZUJZPRQPGONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-10-9-11(2)13(4)15(12(10)3)22(20,21)17-7-5-14(6-8-17)16(18)19/h9,14H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 325.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 2404270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).