[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate

C25H25NO5S — CID 16514697

IUPAC[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO5S/c1-32(29,30)23-14-12-22(13-15-23)25(28)31-19-24(27)26(18-21-10-6-3-7-11-21)17-16-20-8-4-2-5-9-20/h2-15H,16-19H2,1H3
InChIKeyPMLPUQSTYBZWAK-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.52
Rot. Bonds9

About [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate

[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 16514697) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID16514697
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO5S/c1-32(29,30)23-14-12-22(13-15-23)25(28)31-19-24(27)26(18-21-10-6-3-7-11-21)17-16-20-8-4-2-5-9-20/h2-15H,16-19H2,1H3
InChIKeyPMLPUQSTYBZWAK-UHFFFAOYSA-N
XLogP3.52
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2362535
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2431631
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2433703
[2-(Benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2465012
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478441
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate
CID 4692144
[2-(Dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 4785880
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502274
[2-(Benzylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2642205
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2364709

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 16514697) is [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is PMLPUQSTYBZWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-32(29,30)23-14-12-22(13-15-23)25(28)31-19-24(27)26(18-21-10-6-3-7-11-21)17-16-20-8-4-2-5-9-20/h2-15H,16-19H2,1H3.
What are the key properties of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 451.54 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 16514697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).