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

C11H13N3O2S — CID 2819483

IUPAC(E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile
SMILESCCCS(=O)(=O)/C(C#N)=C/Nc1ccccn1
InChIInChI=1S/C11H13N3O2S/c1-2-7-17(15,16)10(8-12)9-14-11-5-3-4-6-13-11/h3-6,9H,2,7H2,1H3,(H,13,14)/b10-9+
InChIKeyGUMBAGBSNRZNOT-MDZDMXLPSA-N
MW251.31 g/mol
LogP1.68
Rot. Bonds5

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

(E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile (PubChem CID 2819483) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is (E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile
PubChem CID2819483
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name(E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile
SMILESCCCS(=O)(=O)/C(C#N)=C/Nc1ccccn1
InChIInChI=1S/C11H13N3O2S/c1-2-7-17(15,16)10(8-12)9-14-11-5-3-4-6-13-11/h3-6,9H,2,7H2,1H3,(H,13,14)/b10-9+
InChIKeyGUMBAGBSNRZNOT-MDZDMXLPSA-N
XLogP1.68
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.68
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-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile (CID 2819483) is (E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile is CCCS(=O)(=O)/C(C#N)=C/Nc1ccccn1.
What is the InChIKey of (E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile?
The InChIKey is GUMBAGBSNRZNOT-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-2-7-17(15,16)10(8-12)9-14-11-5-3-4-6-13-11/h3-6,9H,2,7H2,1H3,(H,13,14)/b10-9+.
What are the key properties of (E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile?
(E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile has a molecular weight of 251.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-propylsulfonyl-3-(pyridin-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 2819483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).