ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H24N2O8S — CID 16518430

IUPACethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cc(S(N)(=O)=O)ccc2OC)c1C
InChIInChI=1S/C20H24N2O8S/c1-6-29-20(25)16-10(2)17(22-11(16)3)18(23)12(4)30-19(24)14-9-13(31(21,26)27)7-8-15(14)28-5/h7-9,12,22H,6H2,1-5H3,(H2,21,26,27)
InChIKeyIXKCXJBDKYJEHG-UHFFFAOYSA-N
MW452.49 g/mol
LogP1.89
Rot. Bonds8

About ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 16518430) has the molecular formula C20H24N2O8S and a molecular weight of 452.49 g/mol. Its IUPAC name is ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID16518430
Molecular FormulaC20H24N2O8S
Molecular Weight452.49 g/mol
Exact Mass452.13
IUPAC Nameethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cc(S(N)(=O)=O)ccc2OC)c1C
InChIInChI=1S/C20H24N2O8S/c1-6-29-20(25)16-10(2)17(22-11(16)3)18(23)12(4)30-19(24)14-9-13(31(21,26)27)7-8-15(14)28-5/h7-9,12,22H,6H2,1-5H3,(H2,21,26,27)
InChIKeyIXKCXJBDKYJEHG-UHFFFAOYSA-N
XLogP1.89
TPSA154.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-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

Related Compounds

ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16512512
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467961
methyl 5-[(2R)-2-(5-chloro-2-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7291464
ethyl 5-[2-(2-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16523866
ethyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7861994
ethyl 5-[2-(4-chloro-3-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16537974
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
ethyl 5-[(2R)-2-[2-(2-methoxyphenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40578765
ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3588356
ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8805585
ethyl 5-[(2R)-2-(2-chloro-4-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8764271
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890664

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 16518430) is ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cc(S(N)(=O)=O)ccc2OC)c1C.
What is the InChIKey of ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is IXKCXJBDKYJEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O8S/c1-6-29-20(25)16-10(2)17(22-11(16)3)18(23)12(4)30-19(24)14-9-13(31(21,26)27)7-8-15(14)28-5/h7-9,12,22H,6H2,1-5H3,(H2,21,26,27).
What are the key properties of ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16518430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).