2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole

C19H16F3NO2S — CID 10619703

IUPAC2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole
SMILESCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO2S/c1-13-3-12-18(14-4-10-17(11-5-14)26(2,24)25)23(13)16-8-6-15(7-9-16)19(20,21)22/h3-12H,1-2H3
InChIKeyWFGUZIQCDFNMEC-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.88
Rot. Bonds3

About 2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole

2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole (PubChem CID 10619703) has the molecular formula C19H16F3NO2S and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole.

Molecular Properties

Compound Name2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole
PubChem CID10619703
Molecular FormulaC19H16F3NO2S
Molecular Weight379.40 g/mol
Exact Mass379.09
IUPAC Name2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole
SMILESCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO2S/c1-13-3-12-18(14-4-10-17(11-5-14)26(2,24)25)23(13)16-8-6-15(7-9-16)19(20,21)22/h3-12H,1-2H3
InChIKeyWFGUZIQCDFNMEC-UHFFFAOYSA-N
XLogP4.88
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole?
The IUPAC name of 2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole (CID 10619703) is 2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole.
What is the SMILES notation for 2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole?
The canonical SMILES for 2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole is Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole?
The InChIKey is WFGUZIQCDFNMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2S/c1-13-3-12-18(14-4-10-17(11-5-14)26(2,24)25)23(13)16-8-6-15(7-9-16)19(20,21)22/h3-12H,1-2H3.
What are the key properties of 2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole?
2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole has a molecular weight of 379.40 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylsulfonylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole is sourced from PubChem (CID 10619703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).