2-[(4-methylsulfonylanilino)methylidene]propanedinitrile

C11H9N3O2S — CID 168511617

IUPAC2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
SMILESCS(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C11H9N3O2S/c1-17(15,16)11-4-2-10(3-5-11)14-8-9(6-12)7-13/h2-5,8,14H,1H3
InChIKeyKMLSXCRVXSXSHZ-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.43
Rot. Bonds3

About 2-[(4-methylsulfonylanilino)methylidene]propanedinitrile

2-[(4-methylsulfonylanilino)methylidene]propanedinitrile (PubChem CID 168511617) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-[(4-methylsulfonylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
PubChem CID168511617
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
SMILESCS(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C11H9N3O2S/c1-17(15,16)11-4-2-10(3-5-11)14-8-9(6-12)7-13/h2-5,8,14H,1H3
InChIKeyKMLSXCRVXSXSHZ-UHFFFAOYSA-N
XLogP1.43
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.43
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

4-(2,2-dicyanoethenylamino)-N,N-dimethylbenzenesulfonamide
CID 2542501
2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
CID 168542499
2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
CID 168545574
N-(3,5-dichlorophenyl)-4-(2,2-dicyanoethenylamino)benzenesulfonamide
CID 168543235
2-[(4-piperazin-1-ylsulfonylanilino)methylidene]propanedinitrile
CID 168545575
2-[(2,6-dibromo-4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168544135
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide
CID 168545463
4-(2,2-dicyanoethenylamino)-N-(3-methoxyphenyl)benzenesulfonamide
CID 168543230
2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile
CID 168544220
2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
CID 168542488

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-methylsulfonylanilino)methylidene]propanedinitrile (CID 168511617) is 2-[(4-methylsulfonylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-methylsulfonylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-methylsulfonylanilino)methylidene]propanedinitrile is CS(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1.
What is the InChIKey of 2-[(4-methylsulfonylanilino)methylidene]propanedinitrile?
The InChIKey is KMLSXCRVXSXSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c1-17(15,16)11-4-2-10(3-5-11)14-8-9(6-12)7-13/h2-5,8,14H,1H3.
What are the key properties of 2-[(4-methylsulfonylanilino)methylidene]propanedinitrile?
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile has a molecular weight of 247.28 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168511617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).