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

C22H25NO3S — CID 24951012

IUPAC3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole
SMILESCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C22H25NO3S/c1-4-26-15-14-19-16-22(18-10-12-21(13-11-18)27(3,24)25)23(17(19)2)20-8-6-5-7-9-20/h5-13,16H,4,14-15H2,1-3H3
InChIKeyVOSCXHURCBXFON-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.44
Rot. Bonds7

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

3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole (PubChem CID 24951012) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole
PubChem CID24951012
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole
SMILESCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C22H25NO3S/c1-4-26-15-14-19-16-22(18-10-12-21(13-11-18)27(3,24)25)23(17(19)2)20-8-6-5-7-9-20/h5-13,16H,4,14-15H2,1-3H3
InChIKeyVOSCXHURCBXFON-UHFFFAOYSA-N
XLogP4.44
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole?
The IUPAC name of 3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole (CID 24951012) is 3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole.
What is the SMILES notation for 3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole?
The canonical SMILES for 3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole is CCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C.
What is the InChIKey of 3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole?
The InChIKey is VOSCXHURCBXFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-4-26-15-14-19-16-22(18-10-12-21(13-11-18)27(3,24)25)23(17(19)2)20-8-6-5-7-9-20/h5-13,16H,4,14-15H2,1-3H3.
What are the key properties of 3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole?
3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole has a molecular weight of 383.51 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole is sourced from PubChem (CID 24951012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).