4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid

C18H25NO5S — CID 120524617

IUPAC4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CCC(=O)NC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H25NO5S/c1-2-25(23,24)16-10-3-13(4-11-16)5-12-17(20)19-15-8-6-14(7-9-15)18(21)22/h3-4,10-11,14-15H,2,5-9,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyXZEWFCIHKBFHNN-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.17
Rot. Bonds7

About 4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid

4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 120524617) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID120524617
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CCC(=O)NC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H25NO5S/c1-2-25(23,24)16-10-3-13(4-11-16)5-12-17(20)19-15-8-6-14(7-9-15)18(21)22/h3-4,10-11,14-15H,2,5-9,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyXZEWFCIHKBFHNN-UHFFFAOYSA-N
XLogP2.17
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229254
4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229878
cis-(1R,3S)-3-[3-(4-ethylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 106321351
trans-(1S,3S)-3-[3-(4-fluorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 97318343
N-cyclooctyl-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 51180741
4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229751
N-(4-aminocyclohexyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119475644
4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid
CID 120549642
4-[3-(3-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229032
N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 78786023
N-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 33220250
1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid
CID 119166185

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid (CID 120524617) is 4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid is CCS(=O)(=O)c1ccc(CCC(=O)NC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is XZEWFCIHKBFHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-2-25(23,24)16-10-3-13(4-11-16)5-12-17(20)19-15-8-6-14(7-9-15)18(21)22/h3-4,10-11,14-15H,2,5-9,12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120524617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).