1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid

C14H19NO5S — CID 120728800

IUPAC1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCCOc1cccc(S(=O)(=O)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-2-20-11-6-5-7-12(10-11)21(18,19)15-9-4-3-8-13(15)14(16)17/h5-7,10,13H,2-4,8-9H2,1H3,(H,16,17)
InChIKeyZMDYOKANDPACEA-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.71
Rot. Bonds5

About 1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid

1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 120728800) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID120728800
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCCOc1cccc(S(=O)(=O)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-2-20-11-6-5-7-12(10-11)21(18,19)15-9-4-3-8-13(15)14(16)17/h5-7,10,13H,2-4,8-9H2,1H3,(H,16,17)
InChIKeyZMDYOKANDPACEA-UHFFFAOYSA-N
XLogP1.71
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
1-(3-ethoxyphenyl)sulfonylpyrrolidine
CID 141152893
1-[3-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 120782397
1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid
CID 166289237
ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
CID 55559347
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
(2R)-1-(3-sulfamoylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78920787
[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium
CID 7063075
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
1-pyridin-3-ylsulfonylpiperidine-2-carboxylic acid
CID 24708710
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2215363
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid (CID 120728800) is 1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid is CCOc1cccc(S(=O)(=O)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is ZMDYOKANDPACEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-20-11-6-5-7-12(10-11)21(18,19)15-9-4-3-8-13(15)14(16)17/h5-7,10,13H,2-4,8-9H2,1H3,(H,16,17).
What are the key properties of 1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid?
1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 120728800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).