1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid

C15H21NO4S — CID 106742703

IUPAC1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(N2CCC(C(=O)O)CC2C)cc1
InChIInChI=1S/C15H21NO4S/c1-3-21(19,20)14-6-4-13(5-7-14)16-9-8-12(15(17)18)10-11(16)2/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyRMMCQKZWXSOVEC-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.17
Rot. Bonds4

About 1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid

1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106742703) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106742703
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(N2CCC(C(=O)O)CC2C)cc1
InChIInChI=1S/C15H21NO4S/c1-3-21(19,20)14-6-4-13(5-7-14)16-9-8-12(15(17)18)10-11(16)2/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyRMMCQKZWXSOVEC-UHFFFAOYSA-N
XLogP2.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone
CID 174945351
1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid
CID 119166185
(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134918
(3S,4R)-1-(4-ethylsulfonylphenyl)-4-methylpiperidin-3-ol
CID 99790197
1-(4-carbamoyl-3-methylphenyl)-2-methylpiperidine-4-carboxylic acid
CID 106742731
3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid
CID 63042415
1-phenylpiperidine-2,4-dicarboxylic acid
CID 174902187
1-[2-(ethylcarbamoyl)-4-pyridinyl]-2-methylpiperidine-4-carboxylic acid
CID 106742554
4-ethyl-1-(4-methylsulfonylphenyl)piperidine-2-carboxylic acid
CID 114427648
(3aS,6aS)-1-(4-ethylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43599267
8-(4-ethylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 63762637
2-methyl-1-(3-methylsulfonyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 106742544

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid (CID 106742703) is 1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid is CCS(=O)(=O)c1ccc(N2CCC(C(=O)O)CC2C)cc1.
What is the InChIKey of 1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is RMMCQKZWXSOVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-21(19,20)14-6-4-13(5-7-14)16-9-8-12(15(17)18)10-11(16)2/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid?
1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).