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

C23H34N2O5S — CID 4544453

IUPAC[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C23H34N2O5S/c1-24(2)31(28,29)21-15-13-18(14-16-21)23(27)30-17-22(26)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-16,19-20H,3-12,17H2,1-2H3
InChIKeyXBIJUZWVFNDXOR-UHFFFAOYSA-N
MW450.60 g/mol
LogP3.59
Rot. Bonds7

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

[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 4544453) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is [2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID4544453
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Name[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C23H34N2O5S/c1-24(2)31(28,29)21-15-13-18(14-16-21)23(27)30-17-22(26)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-16,19-20H,3-12,17H2,1-2H3
InChIKeyXBIJUZWVFNDXOR-UHFFFAOYSA-N
XLogP3.59
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2387598
[2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 55310534
[2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate
CID 2388025
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 3684891
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2599059
[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-(2-acetylhydrazinyl)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 8944471
cyclohexyl 4-(dimethylsulfamoyl)benzoate
CID 2079292
cyclododecyl 4-(dimethylsulfamoyl)benzoate
CID 5032612
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 23768227
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736

Frequently Asked Questions

What is the IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (CID 4544453) is [2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of [2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is XBIJUZWVFNDXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-24(2)31(28,29)21-15-13-18(14-16-21)23(27)30-17-22(26)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-16,19-20H,3-12,17H2,1-2H3.
What are the key properties of [2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 450.60 g/mol, XLogP of 3.59, 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-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 4544453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).