4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid

C17H23NO5S — CID 119229254

IUPAC4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)NC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H23NO5S/c1-2-24(22,23)15-9-3-12(4-10-15)11-16(19)18-14-7-5-13(6-8-14)17(20)21/h3-4,9-10,13-14H,2,5-8,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyVHTBZMROAKRJTP-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.78
Rot. Bonds6

About 4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid

4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119229254) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119229254
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)NC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H23NO5S/c1-2-24(22,23)15-9-3-12(4-10-15)11-16(19)18-14-7-5-13(6-8-14)17(20)21/h3-4,9-10,13-14H,2,5-8,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyVHTBZMROAKRJTP-UHFFFAOYSA-N
XLogP1.78
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120524617
1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid
CID 119166185
4-[[2-(4-ethoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229909
cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 136583590
N-cyclopropyl-2-phenylacetamide
CID 5175687
2-(4-ethylsulfonylphenyl)-N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]acetamide
CID 95740566
N-[(4-ethylsulfonylphenyl)methyl]cyclopropanamine
CID 71015787
3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid
CID 63042415
4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229878
4-[[2-(3-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60808861
4-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxylic acid
CID 62689674
N-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]-2-methoxyacetamide
CID 51099314

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 119229254) is 4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid is CCS(=O)(=O)c1ccc(CC(=O)NC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is VHTBZMROAKRJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-2-24(22,23)15-9-3-12(4-10-15)11-16(19)18-14-7-5-13(6-8-14)17(20)21/h3-4,9-10,13-14H,2,5-8,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).