2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile

C20H12N6O2S — CID 2799803

IUPAC2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(S(=O)(=O)c2ccc(NC=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C20H12N6O2S/c21-9-15(10-22)13-25-17-1-5-19(6-2-17)29(27,28)20-7-3-18(4-8-20)26-14-16(11-23)12-24/h1-8,13-14,25-26H
InChIKeyLRFUTSCEJUGDJT-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.21
Rot. Bonds6

About 2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile

2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile (PubChem CID 2799803) has the molecular formula C20H12N6O2S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile
PubChem CID2799803
Molecular FormulaC20H12N6O2S
Molecular Weight400.42 g/mol
Exact Mass400.07
IUPAC Name2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(S(=O)(=O)c2ccc(NC=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C20H12N6O2S/c21-9-15(10-22)13-25-17-1-5-19(6-2-17)29(27,28)20-7-3-18(4-8-20)26-14-16(11-23)12-24/h1-8,13-14,25-26H
InChIKeyLRFUTSCEJUGDJT-UHFFFAOYSA-N
XLogP3.21
TPSA153.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Sulfoxone
CID 5351
Sulfoxone Sodium
CID 8954
4-(4-Benzenesulfonylphenyl)piperazine
CID 5113605
N,N'-(Sulfonyldi-4,1-phenylene)bis(formamide)
CID 23230
N-methyl-2-(phenylsulfonyl)aniline
CID 10658135
5-(4-Chloroanilino)-4-(phenylsulfonyl)-2,4-pentadienenitrile
CID 6080250
4-[4-(Ethylamino)phenyl]sulfonylaniline
CID 284730
4-(4-Dimethylaminophenyl)sulfonylaniline
CID 516668
4-(2,2-dicyanoethenylamino)-N,N-dimethylbenzenesulfonamide
CID 2542501
(E)-2-(benzenesulfonyl)-3-(4-methylanilino)prop-2-enenitrile
CID 2959128
4-[4-(Methylamino)phenyl]sulfonylaniline
CID 504062
4-[(4-Aminophenyl)sulfonyl]-n-propylaniline
CID 223181

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile (CID 2799803) is 2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(S(=O)(=O)c2ccc(NC=C(C#N)C#N)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile?
The InChIKey is LRFUTSCEJUGDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6O2S/c21-9-15(10-22)13-25-17-1-5-19(6-2-17)29(27,28)20-7-3-18(4-8-20)26-14-16(11-23)12-24/h1-8,13-14,25-26H.
What are the key properties of 2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile?
2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile has a molecular weight of 400.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2,2-dicyanoethenylamino)phenyl]sulfonylanilino]methylidene]propanedinitrile is sourced from PubChem (CID 2799803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).