[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate

C21H20N2O5S — CID 42902900

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate
SMILESCC(NS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1)c1ccccc1
InChIInChI=1S/C21H20N2O5S/c1-15(16-7-3-2-4-8-16)23-29(26,27)18-10-5-9-17(13-18)21(25)28-14-20(24)19-11-6-12-22-19/h2-13,15,22-23H,14H2,1H3
InChIKeyUWXOYKMDUPHGAS-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.09
Rot. Bonds8

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate (PubChem CID 42902900) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate
PubChem CID42902900
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate
SMILESCC(NS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1)c1ccccc1
InChIInChI=1S/C21H20N2O5S/c1-15(16-7-3-2-4-8-16)23-29(26,27)18-10-5-9-17(13-18)21(25)28-14-20(24)19-11-6-12-22-19/h2-13,15,22-23H,14H2,1H3
InChIKeyUWXOYKMDUPHGAS-UHFFFAOYSA-N
XLogP3.09
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-[[(1R)-1-phenylethyl]sulfamoyl]benzoate
CID 7829811
[2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate
CID 7829829
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4038938
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(propylsulfamoyl)benzoate
CID 7537079
3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate
CID 78835869
N-[2-(methylamino)ethyl]-3-(1-phenylethylsulfamoyl)benzamide;hydrochloride
CID 119501867
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1H-pyrrole-2-carboxylate
CID 8544696
3-methyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 2423667
ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
CID 56541670
N-(2-fluorophenyl)-3-(1-phenylethylsulfamoyl)benzamide
CID 109064640
3-propanoyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854212
N-[3-(dimethylamino)propyl]-3-(1-phenylethylsulfamoyl)benzamide
CID 109064219

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate (CID 42902900) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate is CC(NS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate?
The InChIKey is UWXOYKMDUPHGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-15(16-7-3-2-4-8-16)23-29(26,27)18-10-5-9-17(13-18)21(25)28-14-20(24)19-11-6-12-22-19/h2-13,15,22-23H,14H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate has a molecular weight of 412.47 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate is sourced from PubChem (CID 42902900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).