[2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C25H25NO5S — CID 4785880

IUPAC[2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H25NO5S/c1-19-13-14-22(32(2,29)30)15-23(19)25(28)31-18-24(27)26(16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h3-15H,16-18H2,1-2H3
InChIKeyCXUMYYRYNYRINO-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.78
Rot. Bonds8

About [2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 4785880) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID4785880
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H25NO5S/c1-19-13-14-22(32(2,29)30)15-23(19)25(28)31-18-24(27)26(16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h3-15H,16-18H2,1-2H3
InChIKeyCXUMYYRYNYRINO-UHFFFAOYSA-N
XLogP3.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-(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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4207765
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate
CID 4692144
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2364709
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2429445
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 4840654
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2435859
[2-(Benzylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2358495
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 5100821

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 4785880) is [2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is CXUMYYRYNYRINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-19-13-14-22(32(2,29)30)15-23(19)25(28)31-18-24(27)26(16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h3-15H,16-18H2,1-2H3.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 451.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 4785880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).