3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole

C21H23NO3S — CID 24951164

IUPAC3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole
SMILESCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C21H23NO3S/c1-16-18(13-14-25-2)15-21(22(16)19-7-5-4-6-8-19)17-9-11-20(12-10-17)26(3,23)24/h4-12,15H,13-14H2,1-3H3
InChIKeyNQMQUTOJGGAARG-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.05
Rot. Bonds6

About 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole

3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole (PubChem CID 24951164) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole
PubChem CID24951164
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole
SMILESCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C21H23NO3S/c1-16-18(13-14-25-2)15-21(22(16)19-7-5-4-6-8-19)17-9-11-20(12-10-17)26(3,23)24/h4-12,15H,13-14H2,1-3H3
InChIKeyNQMQUTOJGGAARG-UHFFFAOYSA-N
XLogP4.05
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 2765724
Acetic acid 1-(4-fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-1H-pyrrol-3-ylmethyl ester
CID 9909016
2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole
CID 10619703
1-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-3-(2,2,2-trifluoro-ethyl)-1H-pyrrole
CID 10621562
1-(3,4-difluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10641380
2-Methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole
CID 10663833
1-Cyclohexyl-2-(4-methanesulfonyl-phenyl)-5-methyl-1H-pyrrole
CID 10686987
1-Phenyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10805003
ethyl 2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-acetate
CID 11476820
ethyl 2-(2-methyl-5-(4-(methylsulfonyl)phenyl)-1-phenyl-1H-pyrrol-3-yl)acetate
CID 11749869
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole?
The IUPAC name of 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole (CID 24951164) is 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole.
What is the SMILES notation for 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole?
The canonical SMILES for 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole is COCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C.
What is the InChIKey of 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole?
The InChIKey is NQMQUTOJGGAARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-16-18(13-14-25-2)15-21(22(16)19-7-5-4-6-8-19)17-9-11-20(12-10-17)26(3,23)24/h4-12,15H,13-14H2,1-3H3.
What are the key properties of 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole?
3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole has a molecular weight of 369.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole is sourced from PubChem (CID 24951164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).