5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile

C24H24N2O4S — CID 67579686

IUPAC5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCCCCOc1ccc(-c2cc(S(C)(=O)=O)cc(OC)c2-c2cncc(C#N)c2)cc1
InChIInChI=1S/C24H24N2O4S/c1-4-5-10-30-20-8-6-18(7-9-20)22-12-21(31(3,27)28)13-23(29-2)24(22)19-11-17(14-25)15-26-16-19/h6-9,11-13,15-16H,4-5,10H2,1-3H3
InChIKeyRADVSJSCJKYDLC-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.88
Rot. Bonds8

About 5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile

5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile (PubChem CID 67579686) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile
PubChem CID67579686
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCCCCOc1ccc(-c2cc(S(C)(=O)=O)cc(OC)c2-c2cncc(C#N)c2)cc1
InChIInChI=1S/C24H24N2O4S/c1-4-5-10-30-20-8-6-18(7-9-20)22-12-21(31(3,27)28)13-23(29-2)24(22)19-11-17(14-25)15-26-16-19/h6-9,11-13,15-16H,4-5,10H2,1-3H3
InChIKeyRADVSJSCJKYDLC-UHFFFAOYSA-N
XLogP4.88
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile (CID 67579686) is 5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile is CCCCOc1ccc(-c2cc(S(C)(=O)=O)cc(OC)c2-c2cncc(C#N)c2)cc1.
What is the InChIKey of 5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The InChIKey is RADVSJSCJKYDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-4-5-10-30-20-8-6-18(7-9-20)22-12-21(31(3,27)28)13-23(29-2)24(22)19-11-17(14-25)15-26-16-19/h6-9,11-13,15-16H,4-5,10H2,1-3H3.
What are the key properties of 5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile has a molecular weight of 436.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butoxyphenyl)-6-methoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 67579686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).