2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile

C14H13N3O3S — CID 3549932

IUPAC2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile
SMILESN#CC(=CNCc1cccnc1)S(=O)(=O)Cc1ccco1
InChIInChI=1S/C14H13N3O3S/c15-7-14(10-17-9-12-3-1-5-16-8-12)21(18,19)11-13-4-2-6-20-13/h1-6,8,10,17H,9,11H2
InChIKeyCFESJZXBYNOBHT-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.74
Rot. Bonds6

About 2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile

2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile (PubChem CID 3549932) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile
PubChem CID3549932
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile
SMILESN#CC(=CNCc1cccnc1)S(=O)(=O)Cc1ccco1
InChIInChI=1S/C14H13N3O3S/c15-7-14(10-17-9-12-3-1-5-16-8-12)21(18,19)11-13-4-2-6-20-13/h1-6,8,10,17H,9,11H2
InChIKeyCFESJZXBYNOBHT-UHFFFAOYSA-N
XLogP1.74
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.74
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 2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile?
The IUPAC name of 2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile (CID 3549932) is 2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile?
The canonical SMILES for 2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile is N#CC(=CNCc1cccnc1)S(=O)(=O)Cc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile?
The InChIKey is CFESJZXBYNOBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c15-7-14(10-17-9-12-3-1-5-16-8-12)21(18,19)11-13-4-2-6-20-13/h1-6,8,10,17H,9,11H2.
What are the key properties of 2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile?
2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile has a molecular weight of 303.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylsulfonyl)-3-(pyridin-3-ylmethylamino)prop-2-enenitrile is sourced from PubChem (CID 3549932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).