[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C15H21NO5S — CID 8836765

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCC(C)CNC(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C15H21NO5S/c1-11(2)8-16-14(17)9-21-15(18)13-6-4-5-12(7-13)10-22(3,19)20/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyUDJBHHPWMWCRSN-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.16
Rot. Bonds7

About [2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836765) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836765
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCC(C)CNC(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C15H21NO5S/c1-11(2)8-16-14(17)9-21-15(18)13-6-4-5-12(7-13)10-22(3,19)20/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyUDJBHHPWMWCRSN-UHFFFAOYSA-N
XLogP1.16
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylpropylamino)-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-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836641
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836882
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836975
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8633296
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46544595
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8974531
[2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate
CID 7829829
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836797

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 8836765) is [2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is CC(C)CNC(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is UDJBHHPWMWCRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11(2)8-16-14(17)9-21-15(18)13-6-4-5-12(7-13)10-22(3,19)20/h4-7,11H,8-10H2,1-3H3,(H,16,17).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 327.40 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).