(E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile

C14H11N3O2S — CID 11414926

IUPAC(E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccn1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11N3O2S/c15-10-13(11-17-14-8-4-5-9-16-14)20(18,19)12-6-2-1-3-7-12/h1-9,11H,(H,16,17)/b13-11+
InChIKeyYJGLZBLMYNTSKM-ACCUITESSA-N
MW285.33 g/mol
LogP2.33
Rot. Bonds4

About (E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile (PubChem CID 11414926) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
PubChem CID11414926
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name(E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccn1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11N3O2S/c15-10-13(11-17-14-8-4-5-9-16-14)20(18,19)12-6-2-1-3-7-12/h1-9,11H,(H,16,17)/b13-11+
InChIKeyYJGLZBLMYNTSKM-ACCUITESSA-N
XLogP2.33
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile (CID 11414926) is (E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile is N#C/C(=C\Nc1ccccn1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile?
The InChIKey is YJGLZBLMYNTSKM-ACCUITESSA-N. The full InChI is InChI=1S/C14H11N3O2S/c15-10-13(11-17-14-8-4-5-9-16-14)20(18,19)12-6-2-1-3-7-12/h1-9,11H,(H,16,17)/b13-11+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile has a molecular weight of 285.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 11414926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).