[2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate

C21H30N2O5S — CID 51671934

IUPAC[2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
SMILESCN(C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1
InChIInChI=1S/C21H30N2O5S/c1-20(2)10-16-11-21(3,13-20)14-23(16)29(26,27)17-8-6-7-15(9-17)19(25)28-12-18(24)22(4)5/h6-9,16H,10-14H2,1-5H3/t16-,21-/m1/s1
InChIKeyINYNVIUNCJBDPL-IIBYNOLFSA-N
MW422.55 g/mol
LogP2.52
Rot. Bonds5

About [2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate

[2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate (PubChem CID 51671934) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
PubChem CID51671934
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
SMILESCN(C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1
InChIInChI=1S/C21H30N2O5S/c1-20(2)10-16-11-21(3,13-20)14-23(16)29(26,27)17-8-6-7-15(9-17)19(25)28-12-18(24)22(4)5/h6-9,16H,10-14H2,1-5H3/t16-,21-/m1/s1
InChIKeyINYNVIUNCJBDPL-IIBYNOLFSA-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-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]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-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 42970111
(2-amino-2-oxoethyl) 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98342984
[2-(carbamoylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 30825450
[2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 30825451
[2-(benzylamino)-2-oxoethyl] 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 50935635
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 3969594
(4-cyanophenyl)methyl 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98289427
(4-cyanophenyl)methyl 3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 50904819
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 23737649
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 2129317
(2-oxo-1,2-diphenylethyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 23996401

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate (CID 51671934) is [2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate is CN(C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
The InChIKey is INYNVIUNCJBDPL-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-20(2)10-16-11-21(3,13-20)14-23(16)29(26,27)17-8-6-7-15(9-17)19(25)28-12-18(24)22(4)5/h6-9,16H,10-14H2,1-5H3/t16-,21-/m1/s1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate?
[2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]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-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate is sourced from PubChem (CID 51671934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).