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

C25H25N3O6S — CID 42985097

IUPAC[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H25N3O6S/c1-16-14-22(17(2)28(16)20-9-11-21(12-10-20)35(26,32)33)23(29)15-34-25(31)18-5-7-19(8-6-18)27-13-3-4-24(27)30/h5-12,14H,3-4,13,15H2,1-2H3,(H2,26,32,33)
InChIKeyAWMCYIWFISRUBR-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.91
Rot. Bonds7

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

[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 42985097) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID42985097
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H25N3O6S/c1-16-14-22(17(2)28(16)20-9-11-21(12-10-20)35(26,32)33)23(29)15-34-25(31)18-5-7-19(8-6-18)27-13-3-4-24(27)30/h5-12,14H,3-4,13,15H2,1-2H3,(H2,26,32,33)
InChIKeyAWMCYIWFISRUBR-UHFFFAOYSA-N
XLogP2.91
TPSA128.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8950999
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42983950
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42985082
[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] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734889
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-(4-ethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 3342322
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55640796
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-hydroxybenzoate
CID 8647274
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] benzoate
CID 8648324

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 42985097) is [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is Cc1cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)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] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is AWMCYIWFISRUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-16-14-22(17(2)28(16)20-9-11-21(12-10-20)35(26,32)33)23(29)15-34-25(31)18-5-7-19(8-6-18)27-13-3-4-24(27)30/h5-12,14H,3-4,13,15H2,1-2H3,(H2,26,32,33).
What are the key properties of [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 495.56 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 42985097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).