1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide

C19H21N3O2S — CID 68941596

IUPAC1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide
SMILESCc1ccc(NS(=O)(=O)C(C#N)=Cc2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C19H21N3O2S/c1-14-5-10-19(15(2)11-14)21-25(23,24)18(13-20)12-16-6-8-17(9-7-16)22(3)4/h5-12,21H,1-4H3
InChIKeyPTEBBNBTJRVNBA-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.68
Rot. Bonds5

About 1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide

1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide (PubChem CID 68941596) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide.

Molecular Properties

Compound Name1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide
PubChem CID68941596
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide
SMILESCc1ccc(NS(=O)(=O)C(C#N)=Cc2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C19H21N3O2S/c1-14-5-10-19(15(2)11-14)21-25(23,24)18(13-20)12-16-6-8-17(9-7-16)22(3)4/h5-12,21H,1-4H3
InChIKeyPTEBBNBTJRVNBA-UHFFFAOYSA-N
XLogP3.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide?
The IUPAC name of 1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide (CID 68941596) is 1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide.
What is the SMILES notation for 1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide?
The canonical SMILES for 1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide is Cc1ccc(NS(=O)(=O)C(C#N)=Cc2ccc(N(C)C)cc2)c(C)c1.
What is the InChIKey of 1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide?
The InChIKey is PTEBBNBTJRVNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-14-5-10-19(15(2)11-14)21-25(23,24)18(13-20)12-16-6-8-17(9-7-16)22(3)4/h5-12,21H,1-4H3.
What are the key properties of 1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide?
1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[4-(dimethylamino)phenyl]-N-(2,4-dimethylphenyl)ethenesulfonamide is sourced from PubChem (CID 68941596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).