[2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate

C25H26N2O5S — CID 2118587

IUPAC[2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NCc2ccccc2)c(C)c1
InChIInChI=1S/C25H26N2O5S/c1-17-13-18(2)24(19(3)14-17)33(30,31)27-22-12-8-7-11-21(22)25(29)32-16-23(28)26-15-20-9-5-4-6-10-20/h4-14,27H,15-16H2,1-3H3,(H,26,28)
InChIKeyNYTKOWLPIJXHCS-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.89
Rot. Bonds8

About [2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate

[2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate (PubChem CID 2118587) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
PubChem CID2118587
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NCc2ccccc2)c(C)c1
InChIInChI=1S/C25H26N2O5S/c1-17-13-18(2)24(19(3)14-17)33(30,31)27-22-12-8-7-11-21(22)25(29)32-16-23(28)26-15-20-9-5-4-6-10-20/h4-14,27H,15-16H2,1-3H3,(H,26,28)
InChIKeyNYTKOWLPIJXHCS-UHFFFAOYSA-N
XLogP3.89
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-(phenylsulfamoyl)benzoate
CID 2372648
2-(Benzylamino)-2-oxoethyl 2-(phenylamino)benzoate
CID 2389541
Ethyl 2-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 2392189
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2427626
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 2450471
(2-Oxo-2-piperidin-1-ylethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2512136
[2-(2-Methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate
CID 2540963
[2-(2,3-Dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-(2-Methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 2998561

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate (CID 2118587) is [2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate is Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NCc2ccccc2)c(C)c1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate?
The InChIKey is NYTKOWLPIJXHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-17-13-18(2)24(19(3)14-17)33(30,31)27-22-12-8-7-11-21(22)25(29)32-16-23(28)26-15-20-9-5-4-6-10-20/h4-14,27H,15-16H2,1-3H3,(H,26,28).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate?
[2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate has a molecular weight of 466.56 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2118587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).