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

C27H30N2O8S — CID 3588356

IUPACethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c1C
InChIInChI=1S/C27H30N2O8S/c1-7-36-27(32)23-16(2)24(28-17(23)3)25(30)18(4)37-26(31)19-12-14-20(15-13-19)38(33,34)29(5)21-10-8-9-11-22(21)35-6/h8-15,18,28H,7H2,1-6H3
InChIKeyOCHHRTTUKDNQTO-UHFFFAOYSA-N
MW542.61 g/mol
LogP4.07
Rot. Bonds10

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

ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 3588356) has the molecular formula C27H30N2O8S and a molecular weight of 542.61 g/mol. Its IUPAC name is ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID3588356
Molecular FormulaC27H30N2O8S
Molecular Weight542.61 g/mol
Exact Mass542.17
IUPAC Nameethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c1C
InChIInChI=1S/C27H30N2O8S/c1-7-36-27(32)23-16(2)24(28-17(23)3)25(30)18(4)37-26(31)19-12-14-20(15-13-19)38(33,34)29(5)21-10-8-9-11-22(21)35-6/h8-15,18,28H,7H2,1-6H3
InChIKeyOCHHRTTUKDNQTO-UHFFFAOYSA-N
XLogP4.07
TPSA132.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]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

[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2595340
ethyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7861994
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
propan-2-yl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 43004476
ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8580786
ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7669706
ethyl 5-[(2R)-2-[2-(2-methoxyphenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40578765
ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16518430
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 42963469
[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2595310
ethyl 5-[(2S)-2-(4-butoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7844831
ethyl 5-[2-(2-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16523866

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 3588356) is ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c1C.
What is the InChIKey of ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OCHHRTTUKDNQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O8S/c1-7-36-27(32)23-16(2)24(28-17(23)3)25(30)18(4)37-26(31)19-12-14-20(15-13-19)38(33,34)29(5)21-10-8-9-11-22(21)35-6/h8-15,18,28H,7H2,1-6H3.
What are the key properties of ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 542.61 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-[(2-methoxyphenyl)-methylsulfamoyl]benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3588356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).