1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid

C14H19NO6S — CID 754890

IUPAC1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C14H19NO6S/c1-20-12-4-3-11(9-13(12)21-2)22(18,19)15-7-5-10(6-8-15)14(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
InChIKeyOCVQQQOCYVCMFA-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.19
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid

1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 754890) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID754890
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C14H19NO6S/c1-20-12-4-3-11(9-13(12)21-2)22(18,19)15-7-5-10(6-8-15)14(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
InChIKeyOCVQQQOCYVCMFA-UHFFFAOYSA-N
XLogP1.19
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid (CID 754890) is 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid is COc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is OCVQQQOCYVCMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-20-12-4-3-11(9-13(12)21-2)22(18,19)15-7-5-10(6-8-15)14(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 329.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 754890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).