1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid

C15H19NO5S — CID 119166683

IUPAC1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C15H19NO5S/c1-2-22(20,21)13-6-4-3-5-12(13)14(17)16-9-7-11(8-10-16)15(18)19/h3-6,11H,2,7-10H2,1H3,(H,18,19)
InChIKeyQDFULGDOOWRVHS-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.42
Rot. Bonds4

About 1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid

1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid (PubChem CID 119166683) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid
PubChem CID119166683
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C15H19NO5S/c1-2-22(20,21)13-6-4-3-5-12(13)14(17)16-9-7-11(8-10-16)15(18)19/h3-6,11H,2,7-10H2,1H3,(H,18,19)
InChIKeyQDFULGDOOWRVHS-UHFFFAOYSA-N
XLogP1.42
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 51124033
[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 86982540
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-ethylsulfonylphenyl)methanone
CID 120818688
1-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51251435
(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 136578600
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
[4-(aminomethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 119423695
1-(2-aminobenzoyl)piperidine-4-carboxylic acid
CID 1211390
(2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124591302
(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421223
1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
CID 54793753
4-(2-ethylsulfonylbenzoyl)piperazine-2,6-dione
CID 66084710

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid (CID 119166683) is 1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid is CCS(=O)(=O)c1ccccc1C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid?
The InChIKey is QDFULGDOOWRVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-2-22(20,21)13-6-4-3-5-12(13)14(17)16-9-7-11(8-10-16)15(18)19/h3-6,11H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid?
1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylbenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 119166683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).