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

C15H19NO6S — CID 2405280

IUPAC1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H19NO6S/c1-2-22-15(19)12-3-5-13(6-4-12)23(20,21)16-9-7-11(8-10-16)14(17)18/h3-6,11H,2,7-10H2,1H3,(H,17,18)
InChIKeySHBCZXKAFMOYMY-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.35
Rot. Bonds5

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

1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 2405280) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID2405280
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H19NO6S/c1-2-22-15(19)12-3-5-13(6-4-12)23(20,21)16-9-7-11(8-10-16)14(17)18/h3-6,11H,2,7-10H2,1H3,(H,17,18)
InChIKeySHBCZXKAFMOYMY-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

Probenecid
CID 4911
4-((Diethylamino)sulfonyl)benzoic acid
CID 14604
4-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2770973
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
3-(Morpholine-4-sulfonyl)benzoic acid
CID 257476
4-(Morpholine-4-sulfonyl)benzoic acid
CID 559416
4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658
4-[(2-Methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770975
3-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2910258
Ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 2405728
(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 2405280) is 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is SHBCZXKAFMOYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-2-22-15(19)12-3-5-13(6-4-12)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-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(4-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-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 2405280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).