2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile

C14H9N3O2S — CID 44607967

IUPAC2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9N3O2S/c15-10-12(11-16)9-13-5-4-8-17(13)20(18,19)14-6-2-1-3-7-14/h1-9H
InChIKeyPZPHHLVAFKJHKT-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.16
Rot. Bonds3

About 2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile

2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile (PubChem CID 44607967) has the molecular formula C14H9N3O2S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile
PubChem CID44607967
Molecular FormulaC14H9N3O2S
Molecular Weight283.31 g/mol
Exact Mass283.04
IUPAC Name2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9N3O2S/c15-10-12(11-16)9-13-5-4-8-17(13)20(18,19)14-6-2-1-3-7-14/h1-9H
InChIKeyPZPHHLVAFKJHKT-UHFFFAOYSA-N
XLogP2.16
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
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 2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile (CID 44607967) is 2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile?
The InChIKey is PZPHHLVAFKJHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2S/c15-10-12(11-16)9-13-5-4-8-17(13)20(18,19)14-6-2-1-3-7-14/h1-9H.
What are the key properties of 2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile?
2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile has a molecular weight of 283.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)pyrrol-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 44607967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).