[2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C22H32N2O5S — CID 3915841

IUPAC[2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)c1
InChIInChI=1S/C22H32N2O5S/c1-23-30(27,28)20-14-8-9-17(15-20)22(26)29-16-21(25)24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h8-9,14-15,18-19,23H,2-7,10-13,16H2,1H3
InChIKeyMTFWFMHHQKXUPY-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.25
Rot. Bonds7

About [2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 3915841) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is [2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID3915841
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name[2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)c1
InChIInChI=1S/C22H32N2O5S/c1-23-30(27,28)20-14-8-9-17(15-20)22(26)29-16-21(25)24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h8-9,14-15,18-19,23H,2-7,10-13,16H2,1H3
InChIKeyMTFWFMHHQKXUPY-UHFFFAOYSA-N
XLogP3.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605789
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4314034
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506165
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2366412
cyclohexyl 3-(methylsulfamoyl)benzoate
CID 78840543
[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 18193487
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4544453
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2094002
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(methylsulfamoyl)benzoate
CID 2605704
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16563833
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604741

Frequently Asked Questions

What is the IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 3915841) is [2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)c1.
What is the InChIKey of [2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is MTFWFMHHQKXUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-23-30(27,28)20-14-8-9-17(15-20)22(26)29-16-21(25)24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h8-9,14-15,18-19,23H,2-7,10-13,16H2,1H3.
What are the key properties of [2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 436.57 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 3915841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).