4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide

C20H19FN2O3S — CID 31930671

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2F)cc1
InChIInChI=1S/C20H19FN2O3S/c1-13-4-5-14(2)23(13)16-8-6-15(7-9-16)20(24)22-19-12-17(27(3,25)26)10-11-18(19)21/h4-12H,1-3H3,(H,22,24)
InChIKeyINJXVYVYBPXFRQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.89
Rot. Bonds4

About 4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide (PubChem CID 31930671) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide
PubChem CID31930671
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2F)cc1
InChIInChI=1S/C20H19FN2O3S/c1-13-4-5-14(2)23(13)16-8-6-15(7-9-16)20(24)22-19-12-17(27(3,25)26)10-11-18(19)21/h4-12H,1-3H3,(H,22,24)
InChIKeyINJXVYVYBPXFRQ-UHFFFAOYSA-N
XLogP3.89
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide (CID 31930671) is 4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide is Cc1ccc(C)n1-c1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2F)cc1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide?
The InChIKey is INJXVYVYBPXFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-13-4-5-14(2)23(13)16-8-6-15(7-9-16)20(24)22-19-12-17(27(3,25)26)10-11-18(19)21/h4-12H,1-3H3,(H,22,24).
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide has a molecular weight of 386.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-(2-fluoro-5-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 31930671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).