[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate

C22H21N3O7S — CID 55376237

IUPAC[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H21N3O7S/c1-14-11-19(15(2)24(14)17-7-9-18(10-8-17)33(23,30)31)21(26)13-32-22(27)12-16-5-3-4-6-20(16)25(28)29/h3-11H,12-13H2,1-2H3,(H2,23,30,31)
InChIKeyLFIGVQLQQISYAP-UHFFFAOYSA-N
MW471.49 g/mol
LogP2.62
Rot. Bonds8

About [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 55376237) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID55376237
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H21N3O7S/c1-14-11-19(15(2)24(14)17-7-9-18(10-8-17)33(23,30)31)21(26)13-32-22(27)12-16-5-3-4-6-20(16)25(28)29/h3-11H,12-13H2,1-2H3,(H2,23,30,31)
InChIKeyLFIGVQLQQISYAP-UHFFFAOYSA-N
XLogP2.62
TPSA151.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 46817318
trans-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 40607794
cis-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 40607792
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7599119
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41350880
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55640796
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate
CID 2453249
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734889
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166205481
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762
4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 40645844
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42983950

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 55376237) is [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate is Cc1cc(C(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is LFIGVQLQQISYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-14-11-19(15(2)24(14)17-7-9-18(10-8-17)33(23,30)31)21(26)13-32-22(27)12-16-5-3-4-6-20(16)25(28)29/h3-11H,12-13H2,1-2H3,(H2,23,30,31).
What are the key properties of [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 471.49 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 55376237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).