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'}

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Related Compounds

2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile
CID 168544166
2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile
CID 168541791
2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile
CID 168545246
2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168511705
2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile
CID 168541796
ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate
CID 168542330
2-[(4-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168542180
5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide
CID 168545463
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile
CID 168541634
2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile
CID 168545327

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).