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

C28H28N2O2S2 — CID 20854185

IUPAC1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole
SMILESCSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H28N2O2S2/c1-33-24-16-11-21(12-17-24)13-20-28-29-26-9-5-6-10-27(26)30(28)34(31,32)25-18-14-23(15-19-25)22-7-3-2-4-8-22/h5-6,9-20,22H,2-4,7-8H2,1H3/b20-13+
InChIKeyGEBCSKHUIASHEJ-DEDYPNTBSA-N
MW488.68 g/mol
LogP7.21
Rot. Bonds6

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

1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole (PubChem CID 20854185) has the molecular formula C28H28N2O2S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole
PubChem CID20854185
Molecular FormulaC28H28N2O2S2
Molecular Weight488.68 g/mol
Exact Mass488.16
IUPAC Name1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole
SMILESCSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H28N2O2S2/c1-33-24-16-11-21(12-17-24)13-20-28-29-26-9-5-6-10-27(26)30(28)34(31,32)25-18-14-23(15-19-25)22-7-3-2-4-8-22/h5-6,9-20,22H,2-4,7-8H2,1H3/b20-13+
InChIKeyGEBCSKHUIASHEJ-DEDYPNTBSA-N
XLogP7.21
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole?
The IUPAC name of 1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole (CID 20854185) is 1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole.
What is the SMILES notation for 1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole?
The canonical SMILES for 1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole is CSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole?
The InChIKey is GEBCSKHUIASHEJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H28N2O2S2/c1-33-24-16-11-21(12-17-24)13-20-28-29-26-9-5-6-10-27(26)30(28)34(31,32)25-18-14-23(15-19-25)22-7-3-2-4-8-22/h5-6,9-20,22H,2-4,7-8H2,1H3/b20-13+.
What are the key properties of 1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole?
1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole has a molecular weight of 488.68 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole is sourced from PubChem (CID 20854185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).