ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate

C22H23NO4S — CID 11749869

IUPACethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C22H23NO4S/c1-4-27-22(24)15-18-14-21(17-10-12-20(13-11-17)28(3,25)26)23(16(18)2)19-8-6-5-7-9-19/h5-14H,4,15H2,1-3H3
InChIKeyWYCFFUNCVUEJEH-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate

ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate (PubChem CID 11749869) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate
PubChem CID11749869
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Nameethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C22H23NO4S/c1-4-27-22(24)15-18-14-21(17-10-12-20(13-11-17)28(3,25)26)23(16(18)2)19-8-6-5-7-9-19/h5-14H,4,15H2,1-3H3
InChIKeyWYCFFUNCVUEJEH-UHFFFAOYSA-N
XLogP3.96
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate 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

Acetic acid 1-(4-fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-1H-pyrrol-3-ylmethyl ester
CID 9909016
[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrrol-3-yl]-acetic acid
CID 11328054
ethyl 2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-acetate
CID 11476820
Ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
CID 23634642
ethyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[3,4-(difluoro)phenyl]-1H-pyrrol-3-acetate
CID 23634883
1-(3-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-Pyrrole-3-acetic acid ethyl ester
CID 23634884
Propan-2-yl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 23729118
3-(2-Ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole
CID 24899975
3-(2-Methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole
CID 24951011
[3-(2-Ethoxyethyl)-2-methyl-5-(4-methylsulphonyl)phenyl-1-phenyl]-1H-pyrrole
CID 24951012
2-Methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole
CID 24951013
[1-(4-Fluoro)phenyl-2-methyl-5-(4-methylsulphonyl)phenyl-3-(2-n-propyloxyethyl)]-1Hpyrrole
CID 24951163

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate (CID 11749869) is ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate is CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate?
The InChIKey is WYCFFUNCVUEJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-4-27-22(24)15-18-14-21(17-10-12-20(13-11-17)28(3,25)26)23(16(18)2)19-8-6-5-7-9-19/h5-14H,4,15H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate?
ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate has a molecular weight of 397.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate is sourced from PubChem (CID 11749869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).