1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid

C15H19NO6S — CID 122068242

IUPAC1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C15H19NO6S/c1-2-22-15(19)12-5-3-4-6-13(12)23(20,21)16-9-7-11(8-10-16)14(17)18/h3-6,11H,2,7-10H2,1H3,(H,17,18)
InChIKeyHKQZNUWYQMHBTA-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.35
Rot. Bonds5

About 1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid

1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 122068242) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID122068242
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C15H19NO6S/c1-2-22-15(19)12-5-3-4-6-13(12)23(20,21)16-9-7-11(8-10-16)14(17)18/h3-6,11H,2,7-10H2,1H3,(H,17,18)
InChIKeyHKQZNUWYQMHBTA-UHFFFAOYSA-N
XLogP1.35
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103747
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806906
ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40812549
ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934302
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 43007840
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120716572
2-(4-ethoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 61215800

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 122068242) is 1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid is CCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is HKQZNUWYQMHBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-2-22-15(19)12-5-3-4-6-13(12)23(20,21)16-9-7-11(8-10-16)14(17)18/h3-6,11H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 122068242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).