2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole

C23H17F3N2O2S2 — CID 20854187

IUPAC2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole
SMILESCSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H17F3N2O2S2/c1-31-18-12-9-16(10-13-18)11-14-22-27-20-7-2-3-8-21(20)28(22)32(29,30)19-6-4-5-17(15-19)23(24,25)26/h2-15H,1H3/b14-11+
InChIKeyQPYKIYYSMQGCCR-SDNWHVSQSA-N
MW474.53 g/mol
LogP6.18
Rot. Bonds5

About 2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole

2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole (PubChem CID 20854187) has the molecular formula C23H17F3N2O2S2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole.

Molecular Properties

Compound Name2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole
PubChem CID20854187
Molecular FormulaC23H17F3N2O2S2
Molecular Weight474.53 g/mol
Exact Mass474.07
IUPAC Name2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole
SMILESCSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H17F3N2O2S2/c1-31-18-12-9-16(10-13-18)11-14-22-27-20-7-2-3-8-21(20)28(22)32(29,30)19-6-4-5-17(15-19)23(24,25)26/h2-15H,1H3/b14-11+
InChIKeyQPYKIYYSMQGCCR-SDNWHVSQSA-N
XLogP6.18
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyclohexylphenyl)sulfonyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzimidazole
CID 20854185
3-[3-(trifluoromethyl)phenyl]sulfonyl-1,2-dihydroimidazo[1,2-a]benzimidazole
CID 25334486
1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole
CID 155531033
1-(benzenesulfonyl)-2-methylbenzimidazole
CID 3468368
2-[2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17031747
1-(3-methylphenyl)sulfonyl-2-phenylbenzimidazole
CID 177397978
2-[2-(4-fluorophenyl)ethenyl]-1-methylbenzimidazole
CID 2930485
2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 6138619
2-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylbenzimidazole
CID 5293130
1-(4-bromophenyl)sulfonyl-2-[(E)-2-(2-chlorophenyl)ethenyl]benzimidazole
CID 20967433
3-bromo-1-[3-(trifluoromethyl)phenyl]sulfonylindole
CID 141006407
1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 12652959

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
The IUPAC name of 2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole (CID 20854187) is 2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole.
What is the SMILES notation for 2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
The canonical SMILES for 2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole is CSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
The InChIKey is QPYKIYYSMQGCCR-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H17F3N2O2S2/c1-31-18-12-9-16(10-13-18)11-14-22-27-20-7-2-3-8-21(20)28(22)32(29,30)19-6-4-5-17(15-19)23(24,25)26/h2-15H,1H3/b14-11+.
What are the key properties of 2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole has a molecular weight of 474.53 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole is sourced from PubChem (CID 20854187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).