3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile

C14H9Cl2N3O2S — CID 4175418

IUPAC3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESN#CC(=CNc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccn1
InChIInChI=1S/C14H9Cl2N3O2S/c15-10-4-5-13(12(16)7-10)19-9-11(8-17)22(20,21)14-3-1-2-6-18-14/h1-7,9,19H
InChIKeySEKRCOWEOZNDEO-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.64
Rot. Bonds4

About 3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile

3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile (PubChem CID 4175418) has the molecular formula C14H9Cl2N3O2S and a molecular weight of 354.22 g/mol. Its IUPAC name is 3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile
PubChem CID4175418
Molecular FormulaC14H9Cl2N3O2S
Molecular Weight354.22 g/mol
Exact Mass352.98
IUPAC Name3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESN#CC(=CNc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccn1
InChIInChI=1S/C14H9Cl2N3O2S/c15-10-4-5-13(12(16)7-10)19-9-11(8-17)22(20,21)14-3-1-2-6-18-14/h1-7,9,19H
InChIKeySEKRCOWEOZNDEO-UHFFFAOYSA-N
XLogP3.64
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of 3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile (CID 4175418) is 3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile is N#CC(=CNc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccn1.
What is the InChIKey of 3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The InChIKey is SEKRCOWEOZNDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O2S/c15-10-4-5-13(12(16)7-10)19-9-11(8-17)22(20,21)14-3-1-2-6-18-14/h1-7,9,19H.
What are the key properties of 3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile has a molecular weight of 354.22 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloroanilino)-2-pyridin-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 4175418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).