[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate

C21H26N2O5S — CID 4692144

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-9-12-18(14-19)21(25)28-15-20(24)22-16(3)17-10-7-6-8-11-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)
InChIKeyHSLYSMVBQFACII-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.75
Rot. Bonds9

About [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate

[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 4692144) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate
PubChem CID4692144
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-9-12-18(14-19)21(25)28-15-20(24)22-16(3)17-10-7-6-8-11-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)
InChIKeyHSLYSMVBQFACII-UHFFFAOYSA-N
XLogP2.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

{2-[(S)-2-Phenyl-2-(4-sulfamoyl-benzoylamino)-acetylamino]-acetylamino}-acetic acid benzyl ester
CID 10437250
[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
[2-(Cyclopentylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2097778
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 3566939
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3896394
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4845870
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 5094837
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
2-[[4-(Diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
CID 2328727
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338052

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate (CID 4692144) is [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is HSLYSMVBQFACII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-9-12-18(14-19)21(25)28-15-20(24)22-16(3)17-10-7-6-8-11-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 418.52 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 4692144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).