[2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C18H20N2O5S — CID 2465012

IUPAC[2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H20N2O5S/c1-20(2)26(23,24)16-10-6-9-15(11-16)18(22)25-13-17(21)19-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,19,21)
InChIKeyZSODBUCGJIIVDG-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.41
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

[2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 2465012) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID2465012
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H20N2O5S/c1-20(2)26(23,24)16-10-6-9-15(11-16)18(22)25-13-17(21)19-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,19,21)
InChIKeyZSODBUCGJIIVDG-UHFFFAOYSA-N
XLogP1.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 2465012) is [2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is ZSODBUCGJIIVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-20(2)26(23,24)16-10-6-9-15(11-16)18(22)25-13-17(21)19-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,19,21).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 376.43 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2465012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).