1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid

C15H21NO4S — CID 114427399

IUPAC1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(S(=O)(=O)Cc2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C15H21NO4S/c1-2-12-8-9-16(14(10-12)15(17)18)21(19,20)11-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,17,18)
InChIKeyDSPDAJBHODAMSP-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.09
Rot. Bonds5

About 1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid

1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114427399) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid
PubChem CID114427399
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(S(=O)(=O)Cc2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C15H21NO4S/c1-2-12-8-9-16(14(10-12)15(17)18)21(19,20)11-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,17,18)
InChIKeyDSPDAJBHODAMSP-UHFFFAOYSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
4-ethyl-1-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]piperidine-2-carboxylic acid
CID 114427464
1-(difluoromethylsulfonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427433
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
4-ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
CID 114427428
4-ethyl-1-(2-sulfamoylphenyl)piperidine-2-carboxylic acid
CID 114427524
methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride
CID 160610027
(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
CID 110601798
1-[2-(3-chlorophenyl)acetyl]-4-ethylpiperidine-2-carboxylic acid
CID 114426986
4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114431017
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
1-benzylsulfonyl-N'-pyridin-2-ylazetidine-2-carbohydrazide
CID 23546139

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid (CID 114427399) is 1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(S(=O)(=O)Cc2ccccc2)C(C(=O)O)C1.
What is the InChIKey of 1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is DSPDAJBHODAMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-12-8-9-16(14(10-12)15(17)18)21(19,20)11-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,17,18).
What are the key properties of 1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid?
1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114427399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).