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

C21H24N4O6S — CID 40955722

IUPAC[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCCO)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C21H24N4O6S/c26-12-11-22-18-8-2-1-7-17(18)21(28)31-14-20(27)24-15-5-3-6-16(13-15)32(29,30)25-19-9-4-10-23-19/h1-3,5-8,13,22,26H,4,9-12,14H2,(H,23,25)(H,24,27)
InChIKeyLZEUBGQRNUJEKD-UHFFFAOYSA-N
MW460.51 g/mol
LogP1.36
Rot. Bonds9

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

[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 40955722) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
PubChem CID40955722
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCCO)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C21H24N4O6S/c26-12-11-22-18-8-2-1-7-17(18)21(28)31-14-20(27)24-15-5-3-6-16(13-15)32(29,30)25-19-9-4-10-23-19/h1-3,5-8,13,22,26H,4,9-12,14H2,(H,23,25)(H,24,27)
InChIKeyLZEUBGQRNUJEKD-UHFFFAOYSA-N
XLogP1.36
TPSA146.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate
CID 25163153
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7890290
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 55385751
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55641099
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717433
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 4852544
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 2386420
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 1-benzothiophene-2-carboxylate
CID 30791529
[2-(3-ethylanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602317
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-(methanesulfonamido)benzamide
CID 55350690
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 55928151
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 3413148

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (CID 40955722) is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is O=C(COC(=O)c1ccccc1NCCO)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is LZEUBGQRNUJEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c26-12-11-22-18-8-2-1-7-17(18)21(28)31-14-20(27)24-15-5-3-6-16(13-15)32(29,30)25-19-9-4-10-23-19/h1-3,5-8,13,22,26H,4,9-12,14H2,(H,23,25)(H,24,27).
What are the key properties of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 460.51 g/mol, XLogP of 1.36, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 40955722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).