[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

C18H23N3O5S — CID 7844423

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C18H23N3O5S/c1-21(2)27(24,25)15-8-6-14(7-9-15)17(23)26-12-16(22)20-18(13-19)10-4-3-5-11-18/h6-9H,3-5,10-12H2,1-2H3,(H,20,22)
InChIKeyAOSDUYNKSSZYTJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.44
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 7844423) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID7844423
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C18H23N3O5S/c1-21(2)27(24,25)15-8-6-14(7-9-15)17(23)26-12-16(22)20-18(13-19)10-4-3-5-11-18/h6-9H,3-5,10-12H2,1-2H3,(H,20,22)
InChIKeyAOSDUYNKSSZYTJ-UHFFFAOYSA-N
XLogP1.44
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976455
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834014
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194275
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291016
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 42980210
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386923
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735064
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-iodobenzoate
CID 8011133
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838701
N-(1-cyanocyclohexyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 51174585
[2-(tert-butylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2433856

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (CID 7844423) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC2(C#N)CCCCC2)cc1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is AOSDUYNKSSZYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-21(2)27(24,25)15-8-6-14(7-9-15)17(23)26-12-16(22)20-18(13-19)10-4-3-5-11-18/h6-9H,3-5,10-12H2,1-2H3,(H,20,22).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 393.47 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7844423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).