4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid

C15H21NO4S — CID 63125722

IUPAC4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C15H21NO4S/c1-3-15(14(17)18)7-9-16(10-8-15)21(19,20)13-6-4-5-12(2)11-13/h4-6,11H,3,7-10H2,1-2H3,(H,17,18)
InChIKeyBOHIUVUIJVUMLX-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.26
Rot. Bonds4

About 4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid

4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 63125722) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID63125722
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C15H21NO4S/c1-3-15(14(17)18)7-9-16(10-8-15)21(19,20)13-6-4-5-12(2)11-13/h4-6,11H,3,7-10H2,1-2H3,(H,17,18)
InChIKeyBOHIUVUIJVUMLX-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid
CID 63149283
4-ethyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxylic acid
CID 63125638
4-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxylic acid
CID 63125200
1-(2-chlorophenyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 63125671
1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149274
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
1-(3-bromophenyl)sulfonyl-4,4-diethylpiperidine
CID 63421307
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 79997730
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62825341
4-cyclopropylidene-1-(3-methylphenyl)sulfonylpiperidine
CID 121187182
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 63125722) is 4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(S(=O)(=O)c2cccc(C)c2)CC1.
What is the InChIKey of 4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is BOHIUVUIJVUMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-15(14(17)18)7-9-16(10-8-15)21(19,20)13-6-4-5-12(2)11-13/h4-6,11H,3,7-10H2,1-2H3,(H,17,18).
What are the key properties of 4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63125722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).