4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide

C19H17N5O2S — CID 15304868

IUPAC4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(/C=N/Nc2ccccc2)=C(C#N)C#N)cc1
InChIInChI=1S/C19H17N5O2S/c1-24(2)27(25,26)18-10-8-15(9-11-18)19(16(12-20)13-21)14-22-23-17-6-4-3-5-7-17/h3-11,14,23H,1-2H3/b22-14+
InChIKeyBKZBTRQXVXYNKW-HYARGMPZSA-N
MW379.45 g/mol
LogP2.84
Rot. Bonds6

About 4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide

4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 15304868) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID15304868
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(/C=N/Nc2ccccc2)=C(C#N)C#N)cc1
InChIInChI=1S/C19H17N5O2S/c1-24(2)27(25,26)18-10-8-15(9-11-18)19(16(12-20)13-21)14-22-23-17-6-4-3-5-7-17/h3-11,14,23H,1-2H3/b22-14+
InChIKeyBKZBTRQXVXYNKW-HYARGMPZSA-N
XLogP2.84
TPSA109.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dicyanoethenylamino)-N,N-dimethylbenzenesulfonamide
CID 2542501
4-(dimethylsulfamoyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 18289472
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
4-(dimethylsulfamoyl)-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 24638138
2-(phenylhydrazinylidene)-1-[4-[2-(phenylhydrazinylidene)acetyl]phenyl]ethanone
CID 2749285
N-(4-cyanophenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 71904017
1-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-3-phenylurea
CID 9242121
N-(2-anilino-2-oxo-1-phenylethyl)-4-(dimethylsulfamoyl)benzamide
CID 55779161
N-[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl]benzamide
CID 4788124
4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide
CID 6289828
N,N-dimethyl-4-[(N-phenylanilino)carbamoyl]benzenesulfonamide
CID 7760850
4-(ethylamino)-N,N-dimethylbenzenesulfonamide
CID 43415076

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide (CID 15304868) is 4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(/C=N/Nc2ccccc2)=C(C#N)C#N)cc1.
What is the InChIKey of 4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is BKZBTRQXVXYNKW-HYARGMPZSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-24(2)27(25,26)18-10-8-15(9-11-18)19(16(12-20)13-21)14-22-23-17-6-4-3-5-7-17/h3-11,14,23H,1-2H3/b22-14+.
What are the key properties of 4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide?
4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 379.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-1,1-dicyano-3-(phenylhydrazinylidene)prop-1-en-2-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 15304868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).