ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate

C23H28N4O5S — CID 55916148

IUPACethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1
InChIInChI=1S/C23H28N4O5S/c1-3-27(19-10-5-8-17(14-19)23(29)32-4-2)16-22(28)25-18-9-6-11-20(15-18)33(30,31)26-21-12-7-13-24-21/h5-6,8-11,14-15H,3-4,7,12-13,16H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyOWLUCNMZKCILOB-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.80
Rot. Bonds9

About ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate

ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate (PubChem CID 55916148) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate
PubChem CID55916148
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Nameethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1
InChIInChI=1S/C23H28N4O5S/c1-3-27(19-10-5-8-17(14-19)23(29)32-4-2)16-22(28)25-18-9-6-11-20(15-18)33(30,31)26-21-12-7-13-24-21/h5-6,8-11,14-15H,3-4,7,12-13,16H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyOWLUCNMZKCILOB-UHFFFAOYSA-N
XLogP2.80
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate with MolForge

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Related Compounds

[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7890290
ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 4852544
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 55928151
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717433
ethyl 3-[ethyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]benzoate
CID 47064513
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 55385751
4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308
N-[3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55333329
2-[1-(1-adamantyl)propylamino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 47010978

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate?
The IUPAC name of ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate (CID 55916148) is ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate is CCOC(=O)c1cccc(N(CC)CC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1.
What is the InChIKey of ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate?
The InChIKey is OWLUCNMZKCILOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-3-27(19-10-5-8-17(14-19)23(29)32-4-2)16-22(28)25-18-9-6-11-20(15-18)33(30,31)26-21-12-7-13-24-21/h5-6,8-11,14-15H,3-4,7,12-13,16H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate?
ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate has a molecular weight of 472.57 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate is sourced from PubChem (CID 55916148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).