1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

C19H18FNO3S — CID 21221485

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCOc1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C19H18FNO3S/c1-13-4-10-18(14-5-8-16(9-6-14)25(3,22)23)21(13)15-7-11-19(24-2)17(20)12-15/h4-12H,1-3H3
InChIKeyNKRZPIXTBARSES-UHFFFAOYSA-N
MW359.42 g/mol
LogP4.00
Rot. Bonds4

About 1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (PubChem CID 21221485) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
PubChem CID21221485
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCOc1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C19H18FNO3S/c1-13-4-10-18(14-5-8-16(9-6-14)25(3,22)23)21(13)15-7-11-19(24-2)17(20)12-15/h4-12H,1-3H3
InChIKeyNKRZPIXTBARSES-UHFFFAOYSA-N
XLogP4.00
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (CID 21221485) is 1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is COc1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is NKRZPIXTBARSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-13-4-10-18(14-5-8-16(9-6-14)25(3,22)23)21(13)15-7-11-19(24-2)17(20)12-15/h4-12H,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 359.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 21221485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).