[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C21H26N2O5S — CID 2435859

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)23(14-16-9-6-5-7-10-16)19(24)15-28-20(25)17-11-8-12-18(13-17)29(26,27)22-4/h5-13,22H,14-15H2,1-4H3
InChIKeyJYNSQCMXKILWPX-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.58
Rot. Bonds7

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2435859) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2435859
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)23(14-16-9-6-5-7-10-16)19(24)15-28-20(25)17-11-8-12-18(13-17)29(26,27)22-4/h5-13,22H,14-15H2,1-4H3
InChIKeyJYNSQCMXKILWPX-UHFFFAOYSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.58
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-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2115976
[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-(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-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
2-[[4-(Diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
CID 2328727

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2435859) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)c1.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is JYNSQCMXKILWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-21(2,3)23(14-16-9-6-5-7-10-16)19(24)15-28-20(25)17-11-8-12-18(13-17)29(26,27)22-4/h5-13,22H,14-15H2,1-4H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 418.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2435859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).