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

C19H15N3O2S — CID 53311136

IUPAC4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C19H15N3O2S/c1-25(23,24)17-8-6-14(7-9-17)16-10-18(19(21)22-12-16)15-4-2-13(11-20)3-5-15/h2-10,12H,1H3,(H2,21,22)
InChIKeyCZEGCQZTDUKTJP-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.27
Rot. Bonds3

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

4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile (PubChem CID 53311136) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile
PubChem CID53311136
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C19H15N3O2S/c1-25(23,24)17-8-6-14(7-9-17)16-10-18(19(21)22-12-16)15-4-2-13(11-20)3-5-15/h2-10,12H,1H3,(H2,21,22)
InChIKeyCZEGCQZTDUKTJP-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 4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile (CID 53311136) is 4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile is CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of 4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile?
The InChIKey is CZEGCQZTDUKTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-25(23,24)17-8-6-14(7-9-17)16-10-18(19(21)22-12-16)15-4-2-13(11-20)3-5-15/h2-10,12H,1H3,(H2,21,22).
What are the key properties of 4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile?
4-[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 4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 53311136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).