2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile

C12H8ClN3O2S — CID 2822296

IUPAC2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cnc[nH]1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClN3O2S/c13-9-1-3-11(4-2-9)19(17,18)12(6-14)5-10-7-15-8-16-10/h1-5,7-8H,(H,15,16)
InChIKeyWYUCXONDJKQQLV-UHFFFAOYSA-N
MW293.74 g/mol
LogP2.40
Rot. Bonds3

About 2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile (PubChem CID 2822296) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile
PubChem CID2822296
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.74 g/mol
Exact Mass293.00
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cnc[nH]1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClN3O2S/c13-9-1-3-11(4-2-9)19(17,18)12(6-14)5-10-7-15-8-16-10/h1-5,7-8H,(H,15,16)
InChIKeyWYUCXONDJKQQLV-UHFFFAOYSA-N
XLogP2.40
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 52.40
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 2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile (CID 2822296) is 2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile is N#CC(=Cc1cnc[nH]1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile?
The InChIKey is WYUCXONDJKQQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c13-9-1-3-11(4-2-9)19(17,18)12(6-14)5-10-7-15-8-16-10/h1-5,7-8H,(H,15,16).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile has a molecular weight of 293.74 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 2822296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).