5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile

C23H21FN2O3S — CID 67580306

IUPAC5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCCCCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1
InChIInChI=1S/C23H21FN2O3S/c1-3-4-9-29-22-12-20(30(2,27)28)11-21(17-5-7-19(24)8-6-17)23(22)18-10-16(13-25)14-26-15-18/h5-8,10-12,14-15H,3-4,9H2,1-2H3
InChIKeyXTSANIIDIACZAG-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.01
Rot. Bonds7

About 5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile

5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile (PubChem CID 67580306) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
PubChem CID67580306
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCCCCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1
InChIInChI=1S/C23H21FN2O3S/c1-3-4-9-29-22-12-20(30(2,27)28)11-21(17-5-7-19(24)8-6-17)23(22)18-10-16(13-25)14-26-15-18/h5-8,10-12,14-15H,3-4,9H2,1-2H3
InChIKeyXTSANIIDIACZAG-UHFFFAOYSA-N
XLogP5.01
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile (CID 67580306) is 5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile is CCCCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1.
What is the InChIKey of 5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The InChIKey is XTSANIIDIACZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c1-3-4-9-29-22-12-20(30(2,27)28)11-21(17-5-7-19(24)8-6-17)23(22)18-10-16(13-25)14-26-15-18/h5-8,10-12,14-15H,3-4,9H2,1-2H3.
What are the key properties of 5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile has a molecular weight of 424.50 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-butoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 67580306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).