1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole

C22H17ClN2O2S2 — CID 15990865

IUPAC1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole
SMILESCSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H17ClN2O2S2/c1-28-18-12-9-16(10-13-18)11-14-22-24-20-7-2-3-8-21(20)25(22)29(26,27)19-6-4-5-17(23)15-19/h2-15H,1H3/b14-11+
InChIKeyOGLVBQZRHOZYLH-SDNWHVSQSA-N
MW440.98 g/mol
LogP5.82
Rot. Bonds5

About 1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole

1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole (PubChem CID 15990865) has the molecular formula C22H17ClN2O2S2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole
PubChem CID15990865
Molecular FormulaC22H17ClN2O2S2
Molecular Weight440.98 g/mol
Exact Mass440.04
IUPAC Name1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole
SMILESCSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H17ClN2O2S2/c1-28-18-12-9-16(10-13-18)11-14-22-24-20-7-2-3-8-21(20)25(22)29(26,27)19-6-4-5-17(23)15-19/h2-15H,1H3/b14-11+
InChIKeyOGLVBQZRHOZYLH-SDNWHVSQSA-N
XLogP5.82
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole (CID 15990865) is 1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole is CSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole?
The InChIKey is OGLVBQZRHOZYLH-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H17ClN2O2S2/c1-28-18-12-9-16(10-13-18)11-14-22-24-20-7-2-3-8-21(20)25(22)29(26,27)19-6-4-5-17(23)15-19/h2-15H,1H3/b14-11+.
What are the key properties of 1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole?
1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole has a molecular weight of 440.98 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole is sourced from PubChem (CID 15990865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).