3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid

C15H21NO4S — CID 63042415

IUPAC3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(NC2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-2-21(19,20)14-8-6-12(7-9-14)16-13-5-3-4-11(10-13)15(17)18/h6-9,11,13,16H,2-5,10H2,1H3,(H,17,18)
InChIKeyGLIMGPKEUUYEOP-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.54
Rot. Bonds5

About 3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid

3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid (PubChem CID 63042415) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid
PubChem CID63042415
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(NC2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-2-21(19,20)14-8-6-12(7-9-14)16-13-5-3-4-11(10-13)15(17)18/h6-9,11,13,16H,2-5,10H2,1H3,(H,17,18)
InChIKeyGLIMGPKEUUYEOP-UHFFFAOYSA-N
XLogP2.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylcyclohexyl)-4-ethylsulfonylaniline
CID 64731826
4-ethylsulfonyl-N-(3-methylcyclobutyl)aniline
CID 113467284
N-(4-ethylsulfonylphenyl)oxepan-4-amine
CID 65082034
(4S)-N-(4-ethylsulfonylphenyl)oxepan-4-amine
CID 124512282
N-(4-ethylcyclohexyl)-4-ethylsulfonylaniline
CID 43689650
N-(4-ethylsulfonylphenyl)oxan-4-amine
CID 43610393
1-ethyl-N-(4-ethylsulfonylphenyl)piperidin-3-amine
CID 61170389
4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229254
1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid
CID 106742703
cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 136583590
3-(benzenesulfonamido)cyclohexane-1-carboxylic acid
CID 55145960
4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120524617

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid (CID 63042415) is 3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid is CCS(=O)(=O)c1ccc(NC2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid?
The InChIKey is GLIMGPKEUUYEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-21(19,20)14-8-6-12(7-9-14)16-13-5-3-4-11(10-13)15(17)18/h6-9,11,13,16H,2-5,10H2,1H3,(H,17,18).
What are the key properties of 3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid?
3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).