1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid

C15H18FNO5S — CID 126773133

IUPAC1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(F)c(C(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H18FNO5S/c1-2-23(21,22)11-5-6-13(16)12(8-11)14(18)17-7-3-4-10(9-17)15(19)20/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,20)
InChIKeyMTNUJHDARKSDKD-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.56
Rot. Bonds4

About 1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid

1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid (PubChem CID 126773133) has the molecular formula C15H18FNO5S and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid
PubChem CID126773133
Molecular FormulaC15H18FNO5S
Molecular Weight343.38 g/mol
Exact Mass343.09
IUPAC Name1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(F)c(C(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H18FNO5S/c1-2-23(21,22)11-5-6-13(16)12(8-11)14(18)17-7-3-4-10(9-17)15(19)20/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,20)
InChIKeyMTNUJHDARKSDKD-UHFFFAOYSA-N
XLogP1.56
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2-fluoro-5-methylbenzoyl)piperidine-3-carboxylic acid
CID 81119715
1-(5-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 24710129
(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134918
4-fluoro-3-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65367295
(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897
(3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid
CID 119174076
(3S)-1-(5-chloro-2-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119173685
(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 119112070
(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202
(3S)-1-[(2R)-2-(4-fluorophenyl)sulfonylpropanoyl]piperidine-3-carboxylic acid
CID 125147539
(5-chloro-2-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 60674863

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid (CID 126773133) is 1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid is CCS(=O)(=O)c1ccc(F)c(C(=O)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid?
The InChIKey is MTNUJHDARKSDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO5S/c1-2-23(21,22)11-5-6-13(16)12(8-11)14(18)17-7-3-4-10(9-17)15(19)20/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,20).
What are the key properties of 1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid?
1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylsulfonyl-2-fluorobenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 126773133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).