[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C19H21NO5S — CID 8836568

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C19H21NO5S/c1-20(12-15-7-4-3-5-8-15)18(21)13-25-19(22)17-10-6-9-16(11-17)14-26(2,23)24/h3-11H,12-14H2,1-2H3
InChIKeyJJFNVWYMGVOMAJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.05
Rot. Bonds7

About [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836568) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836568
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C19H21NO5S/c1-20(12-15-7-4-3-5-8-15)18(21)13-25-19(22)17-10-6-9-16(11-17)14-26(2,23)24/h3-11H,12-14H2,1-2H3
InChIKeyJJFNVWYMGVOMAJ-UHFFFAOYSA-N
XLogP2.05
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064015
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836641
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557613
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385868
[2-[benzyl(methyl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125437
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836843
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-phenylacetate
CID 55319362
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 18080610
(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate
CID 27749154

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 8836568) is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is CN(Cc1ccccc1)C(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is JJFNVWYMGVOMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-20(12-15-7-4-3-5-8-15)18(21)13-25-19(22)17-10-6-9-16(11-17)14-26(2,23)24/h3-11H,12-14H2,1-2H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).