1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid

C16H23NO5S — CID 166289237

IUPAC1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid
SMILESCCOc1cccc(S(=O)(=O)N2CCC(C(=O)O)CC2(C)C)c1
InChIInChI=1S/C16H23NO5S/c1-4-22-13-6-5-7-14(10-13)23(20,21)17-9-8-12(15(18)19)11-16(17,2)3/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,18,19)
InChIKeyNSPIZCLWRCYJDN-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.35
Rot. Bonds5

About 1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid

1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid (PubChem CID 166289237) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid
PubChem CID166289237
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid
SMILESCCOc1cccc(S(=O)(=O)N2CCC(C(=O)O)CC2(C)C)c1
InChIInChI=1S/C16H23NO5S/c1-4-22-13-6-5-7-14(10-13)23(20,21)17-9-8-12(15(18)19)11-16(17,2)3/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,18,19)
InChIKeyNSPIZCLWRCYJDN-UHFFFAOYSA-N
XLogP2.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
CID 120728800
1-(3-ethoxyphenyl)sulfonylpyrrolidine
CID 141152893
2-[1-(3-ethoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 166179095
1-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94002807
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
(3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 124625888
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745667
1-[(3-ethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3895314
(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 18287959
1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120716574
1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
CID 81258397

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid (CID 166289237) is 1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid is CCOc1cccc(S(=O)(=O)N2CCC(C(=O)O)CC2(C)C)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid?
The InChIKey is NSPIZCLWRCYJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-4-22-13-6-5-7-14(10-13)23(20,21)17-9-8-12(15(18)19)11-16(17,2)3/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,18,19).
What are the key properties of 1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid?
1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid has a molecular weight of 341.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)sulfonyl-2,2-dimethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 166289237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).