[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C21H26O5S — CID 8836687

IUPAC[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H26O5S/c1-27(24,25)13-14-3-2-4-18(8-14)20(23)26-12-19(22)21-9-15-5-16(10-21)7-17(6-15)11-21/h2-4,8,15-17H,5-7,9-13H2,1H3
InChIKeyHZRPWPUDGHMNJK-UHFFFAOYSA-N
MW390.50 g/mol
LogP3.17
Rot. Bonds6

About [2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836687) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836687
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H26O5S/c1-27(24,25)13-14-3-2-4-18(8-14)20(23)26-12-19(22)21-9-15-5-16(10-21)7-17(6-15)11-21/h2-4,8,15-17H,5-7,9-13H2,1H3
InChIKeyHZRPWPUDGHMNJK-UHFFFAOYSA-N
XLogP3.17
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)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-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764773
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836843
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
(2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836549
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836937
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836568
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316
(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate
CID 27749154
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836797

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 8836687) is [2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is HZRPWPUDGHMNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5S/c1-27(24,25)13-14-3-2-4-18(8-14)20(23)26-12-19(22)21-9-15-5-16(10-21)7-17(6-15)11-21/h2-4,8,15-17H,5-7,9-13H2,1H3.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 390.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).