[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate

C22H28N2O5S — CID 55319718

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(C)c2ccccc2)ccc1C
InChIInChI=1S/C22H28N2O5S/c1-5-24(6-2)30(27,28)20-14-19(13-12-16(20)3)22(26)29-15-21(25)23-17(4)18-10-8-7-9-11-18/h7-14,17H,5-6,15H2,1-4H3,(H,23,25)
InChIKeyZCGQEFLLQVGOGL-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.06
Rot. Bonds9

About [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate

[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 55319718) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID55319718
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(C)c2ccccc2)ccc1C
InChIInChI=1S/C22H28N2O5S/c1-5-24(6-2)30(27,28)20-14-19(13-12-16(20)3)22(26)29-15-21(25)23-17(4)18-10-8-7-9-11-18/h7-14,17H,5-6,15H2,1-4H3,(H,23,25)
InChIKeyZCGQEFLLQVGOGL-UHFFFAOYSA-N
XLogP3.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate
CID 2557690
(2-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545780
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313748
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546237
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609248
[2-oxo-2-(1-phenylethylamino)ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528946
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510286
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55524939
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 2515023
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(propylsulfamoyl)benzoate
CID 7537079

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate (CID 55319718) is [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(C)c2ccccc2)ccc1C.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is ZCGQEFLLQVGOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-5-24(6-2)30(27,28)20-14-19(13-12-16(20)3)22(26)29-15-21(25)23-17(4)18-10-8-7-9-11-18/h7-14,17H,5-6,15H2,1-4H3,(H,23,25).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 432.54 g/mol, XLogP of 3.06, 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)-4-methylbenzoate is sourced from PubChem (CID 55319718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).