4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile

C24H18N4O2S — CID 71594253

IUPAC4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(-c4ccc(C#N)cc4)nc3)c2)cc1
InChIInChI=1S/C24H18N4O2S/c1-31(29,30)21-9-6-17(7-10-21)20-12-22(24(26)28-15-20)19-8-11-23(27-14-19)18-4-2-16(13-25)3-5-18/h2-12,14-15H,1H3,(H2,26,28)
InChIKeyYWIBNPLBNIDCIQ-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.33
Rot. Bonds4

About 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile

4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile (PubChem CID 71594253) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile
PubChem CID71594253
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC Name4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(-c4ccc(C#N)cc4)nc3)c2)cc1
InChIInChI=1S/C24H18N4O2S/c1-31(29,30)21-9-6-17(7-10-21)20-12-22(24(26)28-15-20)19-8-11-23(27-14-19)18-4-2-16(13-25)3-5-18/h2-12,14-15H,1H3,(H2,26,28)
InChIKeyYWIBNPLBNIDCIQ-UHFFFAOYSA-N
XLogP4.33
TPSA109.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile (CID 71594253) is 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile is CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(-c4ccc(C#N)cc4)nc3)c2)cc1.
What is the InChIKey of 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile?
The InChIKey is YWIBNPLBNIDCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-31(29,30)21-9-6-17(7-10-21)20-12-22(24(26)28-15-20)19-8-11-23(27-14-19)18-4-2-16(13-25)3-5-18/h2-12,14-15H,1H3,(H2,26,28).
What are the key properties of 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile?
4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile has a molecular weight of 426.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 71594253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).