1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole

C23H19N3O2S — CID 155531033

IUPAC1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole
SMILESCc1ccc(S(=O)(=O)n2c(/C=C/C=C/c3ccncc3)nc3ccccc32)cc1
InChIInChI=1S/C23H19N3O2S/c1-18-10-12-20(13-11-18)29(27,28)26-22-8-4-3-7-21(22)25-23(26)9-5-2-6-19-14-16-24-17-15-19/h2-17H,1H3/b6-2+,9-5+
InChIKeyUCPUGIDKQGYMHC-VDESZNBCSA-N
MW401.49 g/mol
LogP4.70
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole

1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole (PubChem CID 155531033) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole
PubChem CID155531033
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole
SMILESCc1ccc(S(=O)(=O)n2c(/C=C/C=C/c3ccncc3)nc3ccccc32)cc1
InChIInChI=1S/C23H19N3O2S/c1-18-10-12-20(13-11-18)29(27,28)26-22-8-4-3-7-21(22)25-23(26)9-5-2-6-19-14-16-24-17-15-19/h2-17H,1H3/b6-2+,9-5+
InChIKeyUCPUGIDKQGYMHC-VDESZNBCSA-N
XLogP4.70
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-diphenylethenyl)-1-(4-methylphenyl)sulfonylbenzimidazole
CID 122223410
1-(benzenesulfonyl)-2-methylbenzimidazole
CID 3468368
1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole
CID 4642224
1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole
CID 20854185
1-(4-bromophenyl)sulfonyl-2-[(E)-2-(2-chlorophenyl)ethenyl]benzimidazole
CID 20967433
1-methyl-2-[2-(4-methylphenyl)ethenyl]benzimidazole
CID 54355497
2-methyl-1-(2-phenylethenylsulfonyl)benzimidazole
CID 5225576
1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole
CID 7391300
2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole
CID 20854187
1-(4-butan-2-ylphenyl)sulfonyl-2-methylbenzimidazole
CID 22200660
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
1-(4-methylphenyl)sulfonylquinolin-2-one
CID 11652332

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole (CID 155531033) is 1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole is Cc1ccc(S(=O)(=O)n2c(/C=C/C=C/c3ccncc3)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole?
The InChIKey is UCPUGIDKQGYMHC-VDESZNBCSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-18-10-12-20(13-11-18)29(27,28)26-22-8-4-3-7-21(22)25-23(26)9-5-2-6-19-14-16-24-17-15-19/h2-17H,1H3/b6-2+,9-5+.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole?
1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole has a molecular weight of 401.49 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole is sourced from PubChem (CID 155531033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).