[2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

C23H33NO5S — CID 55310534

IUPAC[2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C23H33NO5S/c1-30(27,28)17-18-12-14-19(15-13-18)23(26)29-16-22(25)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h12-15,20-21H,2-11,16-17H2,1H3
InChIKeyMKMAFXZRKUIPRH-UHFFFAOYSA-N
MW435.59 g/mol
LogP3.88
Rot. Bonds7

About [2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

[2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 55310534) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is [2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID55310534
Molecular FormulaC23H33NO5S
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Name[2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C23H33NO5S/c1-30(27,28)17-18-12-14-19(15-13-18)23(26)29-16-22(25)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h12-15,20-21H,2-11,16-17H2,1H3
InChIKeyMKMAFXZRKUIPRH-UHFFFAOYSA-N
XLogP3.88
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4544453
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2387598
[2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate
CID 2388025
[2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2411143
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 43031852
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 23768227
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753277
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3279800
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
[2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 3915841
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752869

Frequently Asked Questions

What is the IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (CID 55310534) is [2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of [2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is MKMAFXZRKUIPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5S/c1-30(27,28)17-18-12-14-19(15-13-18)23(26)29-16-22(25)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h12-15,20-21H,2-11,16-17H2,1H3.
What are the key properties of [2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
[2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 435.59 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 55310534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).