3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile

C13H9ClN4O2S — CID 3817583

IUPAC3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESN#CC(=CNc1ccc(Cl)cn1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C13H9ClN4O2S/c14-10-4-5-12(17-8-10)18-9-11(7-15)21(19,20)13-3-1-2-6-16-13/h1-6,8-9H,(H,17,18)
InChIKeyQXPSTQCHOYMNEY-UHFFFAOYSA-N
MW320.76 g/mol
LogP2.38
Rot. Bonds4

About 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile

3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile (PubChem CID 3817583) has the molecular formula C13H9ClN4O2S and a molecular weight of 320.76 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile
PubChem CID3817583
Molecular FormulaC13H9ClN4O2S
Molecular Weight320.76 g/mol
Exact Mass320.01
IUPAC Name3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESN#CC(=CNc1ccc(Cl)cn1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C13H9ClN4O2S/c14-10-4-5-12(17-8-10)18-9-11(7-15)21(19,20)13-3-1-2-6-16-13/h1-6,8-9H,(H,17,18)
InChIKeyQXPSTQCHOYMNEY-UHFFFAOYSA-N
XLogP2.38
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile (CID 3817583) is 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile is N#CC(=CNc1ccc(Cl)cn1)S(=O)(=O)c1ccccn1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The InChIKey is QXPSTQCHOYMNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2S/c14-10-4-5-12(17-8-10)18-9-11(7-15)21(19,20)13-3-1-2-6-16-13/h1-6,8-9H,(H,17,18).
What are the key properties of 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile has a molecular weight of 320.76 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 3817583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).