[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate

C21H30N2O5S — CID 4071992

IUPAC[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C21H30N2O5S/c1-20(2)10-16-11-21(3,13-20)14-23(16)18(24)12-28-19(25)15-6-8-17(9-7-15)29(26,27)22(4)5/h6-9,16H,10-14H2,1-5H3
InChIKeyLGWDROCKBUOYAQ-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.52
Rot. Bonds5

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 4071992) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID4071992
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C21H30N2O5S/c1-20(2)10-16-11-21(3,13-20)14-23(16)18(24)12-28-19(25)15-6-8-17(9-7-15)29(26,27)22(4)5/h6-9,16H,10-14H2,1-5H3
InChIKeyLGWDROCKBUOYAQ-UHFFFAOYSA-N
XLogP2.52
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2363938
2-(2-Oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 4645241
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 4654944
[2-(Ethylamino)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 16259343
[1-[Cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 24686114
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3877033
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2364709
(2-Oxo-2-pyrrolidin-1-ylethyl) 3-(methylsulfamoyl)benzoate
CID 2405143
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2485096
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 2628337
2-(2,5-Dioxopyrrolidin-1-yl)ethyl 4-(diethylsulfamoyl)benzoate
CID 1519118

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate (CID 4071992) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.
What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is LGWDROCKBUOYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-20(2)10-16-11-21(3,13-20)14-23(16)18(24)12-28-19(25)15-6-8-17(9-7-15)29(26,27)22(4)5/h6-9,16H,10-14H2,1-5H3.
What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate?
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 422.55 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 4071992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).