3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

C15H10Cl2N2O2S — CID 3780262

IUPAC3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=CNc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H10Cl2N2O2S/c16-11-1-5-13(6-2-11)19-10-15(9-18)22(20,21)14-7-3-12(17)4-8-14/h1-8,10,19H
InChIKeyMZFFIFJVKJOSKH-UHFFFAOYSA-N
MW353.23 g/mol
LogP4.24
Rot. Bonds4

About 3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 3780262) has the molecular formula C15H10Cl2N2O2S and a molecular weight of 353.23 g/mol. Its IUPAC name is 3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
PubChem CID3780262
Molecular FormulaC15H10Cl2N2O2S
Molecular Weight353.23 g/mol
Exact Mass351.98
IUPAC Name3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=CNc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H10Cl2N2O2S/c16-11-1-5-13(6-2-11)19-10-15(9-18)22(20,21)14-7-3-12(17)4-8-14/h1-8,10,19H
InChIKeyMZFFIFJVKJOSKH-UHFFFAOYSA-N
XLogP4.24
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (CID 3780262) is 3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is N#CC(=CNc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is MZFFIFJVKJOSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2S/c16-11-1-5-13(6-2-11)19-10-15(9-18)22(20,21)14-7-3-12(17)4-8-14/h1-8,10,19H.
What are the key properties of 3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 353.23 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 3780262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).