5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile

C15H15N3O2S — CID 100675654

IUPAC5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile
SMILESCCS(=O)(=O)c1ccc(CNc2ccc(C#N)nc2)cc1
InChIInChI=1S/C15H15N3O2S/c1-2-21(19,20)15-7-3-12(4-8-15)10-17-14-6-5-13(9-16)18-11-14/h3-8,11,17H,2,10H2,1H3
InChIKeyQUEFGEJWSDNYCZ-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.36
Rot. Bonds5

About 5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile

5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile (PubChem CID 100675654) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile
PubChem CID100675654
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile
SMILESCCS(=O)(=O)c1ccc(CNc2ccc(C#N)nc2)cc1
InChIInChI=1S/C15H15N3O2S/c1-2-21(19,20)15-7-3-12(4-8-15)10-17-14-6-5-13(9-16)18-11-14/h3-8,11,17H,2,10H2,1H3
InChIKeyQUEFGEJWSDNYCZ-UHFFFAOYSA-N
XLogP2.36
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile?
The IUPAC name of 5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile (CID 100675654) is 5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile is CCS(=O)(=O)c1ccc(CNc2ccc(C#N)nc2)cc1.
What is the InChIKey of 5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile?
The InChIKey is QUEFGEJWSDNYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-2-21(19,20)15-7-3-12(4-8-15)10-17-14-6-5-13(9-16)18-11-14/h3-8,11,17H,2,10H2,1H3.
What are the key properties of 5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile?
5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile has a molecular weight of 301.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylsulfonylphenyl)methylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 100675654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).