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

C19H15N3O2S — CID 123793493

IUPAC2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccccc3C#N)c2)cc1
InChIInChI=1S/C19H15N3O2S/c1-25(23,24)16-8-6-13(7-9-16)15-10-18(19(21)22-12-15)17-5-3-2-4-14(17)11-20/h2-10,12H,1H3,(H2,21,22)
InChIKeyVVFDYTXEGLFBCB-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.27
Rot. Bonds3

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

2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile (PubChem CID 123793493) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile
PubChem CID123793493
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccccc3C#N)c2)cc1
InChIInChI=1S/C19H15N3O2S/c1-25(23,24)16-8-6-13(7-9-16)15-10-18(19(21)22-12-15)17-5-3-2-4-14(17)11-20/h2-10,12H,1H3,(H2,21,22)
InChIKeyVVFDYTXEGLFBCB-UHFFFAOYSA-N
XLogP3.27
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile (CID 123793493) is 2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile is CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccccc3C#N)c2)cc1.
What is the InChIKey of 2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile?
The InChIKey is VVFDYTXEGLFBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-25(23,24)16-8-6-13(7-9-16)15-10-18(19(21)22-12-15)17-5-3-2-4-14(17)11-20/h2-10,12H,1H3,(H2,21,22).
What are the key properties of 2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile?
2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile has a molecular weight of 349.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 123793493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).