ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate

C19H22N2O7S — CID 2997596

IUPACethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C19H22N2O7S/c1-5-27-19(24)17-12(3)21-11(2)16(17)15(22)10-28-18(23)13-7-6-8-14(9-13)29(25,26)20-4/h6-9,20-21H,5,10H2,1-4H3
InChIKeyUUCYJZYLYKMDJP-UHFFFAOYSA-N
MW422.46 g/mol
LogP1.76
Rot. Bonds8

About ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2997596) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
PubChem CID2997596
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Nameethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C19H22N2O7S/c1-5-27-19(24)17-12(3)21-11(2)16(17)15(22)10-28-18(23)13-7-6-8-14(9-13)29(25,26)20-4/h6-9,20-21H,5,10H2,1-4H3
InChIKeyUUCYJZYLYKMDJP-UHFFFAOYSA-N
XLogP1.76
TPSA131.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate (CID 2997596) is ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)NC)c1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is UUCYJZYLYKMDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-5-27-19(24)17-12(3)21-11(2)16(17)15(22)10-28-18(23)13-7-6-8-14(9-13)29(25,26)20-4/h6-9,20-21H,5,10H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2997596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).