[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

C24H24N2O6S — CID 2122530

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C
InChIInChI=1S/C24H24N2O6S/c1-15-22(17(3)27)16(2)25-23(15)21(28)14-32-24(29)18-9-8-12-20(13-18)33(30,31)26(4)19-10-6-5-7-11-19/h5-13,25H,14H2,1-4H3
InChIKeyAYEYMGXVPYEVOU-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.70
Rot. Bonds8

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2122530) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2122530
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C
InChIInChI=1S/C24H24N2O6S/c1-15-22(17(3)27)16(2)25-23(15)21(28)14-32-24(29)18-9-8-12-20(13-18)33(30,31)26(4)19-10-6-5-7-11-19/h5-13,25H,14H2,1-4H3
InChIKeyAYEYMGXVPYEVOU-UHFFFAOYSA-N
XLogP3.70
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 4846274
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2090012
ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2111333
ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2125707
Methyl 4-[2,5-dimethyl-3-[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 2127943
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2410032
ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2997596
[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3947598
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3963248
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4851315
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4854166
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate
CID 5170457

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 2122530) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is AYEYMGXVPYEVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-15-22(17(3)27)16(2)25-23(15)21(28)14-32-24(29)18-9-8-12-20(13-18)33(30,31)26(4)19-10-6-5-7-11-19/h5-13,25H,14H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 468.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2122530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).