2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile

C11H7Br2N3O2S — CID 168544135

IUPAC2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile
SMILESCS(=O)(=O)c1cc(Br)c(NC=C(C#N)C#N)c(Br)c1
InChIInChI=1S/C11H7Br2N3O2S/c1-19(17,18)8-2-9(12)11(10(13)3-8)16-6-7(4-14)5-15/h2-3,6,16H,1H3
InChIKeyBSONOSFHKADVPV-UHFFFAOYSA-N
MW405.07 g/mol
LogP2.96
Rot. Bonds3

About 2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile

2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile (PubChem CID 168544135) has the molecular formula C11H7Br2N3O2S and a molecular weight of 405.07 g/mol. Its IUPAC name is 2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile
PubChem CID168544135
Molecular FormulaC11H7Br2N3O2S
Molecular Weight405.07 g/mol
Exact Mass402.86
IUPAC Name2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile
SMILESCS(=O)(=O)c1cc(Br)c(NC=C(C#N)C#N)c(Br)c1
InChIInChI=1S/C11H7Br2N3O2S/c1-19(17,18)8-2-9(12)11(10(13)3-8)16-6-7(4-14)5-15/h2-3,6,16H,1H3
InChIKeyBSONOSFHKADVPV-UHFFFAOYSA-N
XLogP2.96
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.07
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile (CID 168544135) is 2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile is CS(=O)(=O)c1cc(Br)c(NC=C(C#N)C#N)c(Br)c1.
What is the InChIKey of 2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile?
The InChIKey is BSONOSFHKADVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2N3O2S/c1-19(17,18)8-2-9(12)11(10(13)3-8)16-6-7(4-14)5-15/h2-3,6,16H,1H3.
What are the key properties of 2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile?
2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile has a molecular weight of 405.07 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168544135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).