6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile

C24H23BrN2O3S — CID 67688654

IUPAC6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile
SMILESCCCCOc1nc(-c2ccc(Br)cc2)c(-c2ccc(S(=O)(=O)CC)cc2)cc1C#N
InChIInChI=1S/C24H23BrN2O3S/c1-3-5-14-30-24-19(16-26)15-22(23(27-24)18-6-10-20(25)11-7-18)17-8-12-21(13-9-17)31(28,29)4-2/h6-13,15H,3-5,14H2,1-2H3
InChIKeyQBBAHJJJKBRHGE-UHFFFAOYSA-N
MW499.43 g/mol
LogP6.02
Rot. Bonds8

About 6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile

6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile (PubChem CID 67688654) has the molecular formula C24H23BrN2O3S and a molecular weight of 499.43 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile
PubChem CID67688654
Molecular FormulaC24H23BrN2O3S
Molecular Weight499.43 g/mol
Exact Mass498.06
IUPAC Name6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile
SMILESCCCCOc1nc(-c2ccc(Br)cc2)c(-c2ccc(S(=O)(=O)CC)cc2)cc1C#N
InChIInChI=1S/C24H23BrN2O3S/c1-3-5-14-30-24-19(16-26)15-22(23(27-24)18-6-10-20(25)11-7-18)17-8-12-21(13-9-17)31(28,29)4-2/h6-13,15H,3-5,14H2,1-2H3
InChIKeyQBBAHJJJKBRHGE-UHFFFAOYSA-N
XLogP6.02
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 56.02
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 6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile (CID 67688654) is 6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile is CCCCOc1nc(-c2ccc(Br)cc2)c(-c2ccc(S(=O)(=O)CC)cc2)cc1C#N.
What is the InChIKey of 6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile?
The InChIKey is QBBAHJJJKBRHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O3S/c1-3-5-14-30-24-19(16-26)15-22(23(27-24)18-6-10-20(25)11-7-18)17-8-12-21(13-9-17)31(28,29)4-2/h6-13,15H,3-5,14H2,1-2H3.
What are the key properties of 6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile?
6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile has a molecular weight of 499.43 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-butoxy-5-(4-ethylsulfonylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67688654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).