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

C19H17NO3S — CID 71714204

IUPAC2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde
SMILESCc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIInChI=1S/C19H17NO3S/c1-14-16(13-21)12-19(20(14)17-6-4-3-5-7-17)15-8-10-18(11-9-15)24(2,22)23/h3-13H,1-2H3
InChIKeyLMHQKZVIOJYAMI-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.67
Rot. Bonds4

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

2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde (PubChem CID 71714204) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde
PubChem CID71714204
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde
SMILESCc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIInChI=1S/C19H17NO3S/c1-14-16(13-21)12-19(20(14)17-6-4-3-5-7-17)15-8-10-18(11-9-15)24(2,22)23/h3-13H,1-2H3
InChIKeyLMHQKZVIOJYAMI-UHFFFAOYSA-N
XLogP3.67
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde?
The IUPAC name of 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde (CID 71714204) is 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde?
The canonical SMILES for 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde is Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1.
What is the InChIKey of 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde?
The InChIKey is LMHQKZVIOJYAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-14-16(13-21)12-19(20(14)17-6-4-3-5-7-17)15-8-10-18(11-9-15)24(2,22)23/h3-13H,1-2H3.
What are the key properties of 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde?
2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde has a molecular weight of 339.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde is sourced from PubChem (CID 71714204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).