2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C22H16F3N3O2S2 — CID 67165848

IUPAC2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C=Cc3ccc(SC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C22H16F3N3O2S2/c23-22(24,25)31-16-9-5-14(6-10-16)7-12-21-27-18-11-8-15(13-19(18)28-21)17-3-1-2-4-20(17)32(26,29)30/h1-13H,(H,27,28)(H2,26,29,30)
InChIKeyIEMJSXHUWCZIME-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.66
Rot. Bonds5

About 2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 67165848) has the molecular formula C22H16F3N3O2S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID67165848
Molecular FormulaC22H16F3N3O2S2
Molecular Weight475.52 g/mol
Exact Mass475.06
IUPAC Name2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C=Cc3ccc(SC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C22H16F3N3O2S2/c23-22(24,25)31-16-9-5-14(6-10-16)7-12-21-27-18-11-8-15(13-19(18)28-21)17-3-1-2-4-20(17)32(26,29)30/h1-13H,(H,27,28)(H2,26,29,30)
InChIKeyIEMJSXHUWCZIME-UHFFFAOYSA-N
XLogP5.66
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 67165848) is 2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(C=Cc3ccc(SC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is IEMJSXHUWCZIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S2/c23-22(24,25)31-16-9-5-14(6-10-16)7-12-21-27-18-11-8-15(13-19(18)28-21)17-3-1-2-4-20(17)32(26,29)30/h1-13H,(H,27,28)(H2,26,29,30).
What are the key properties of 2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 475.52 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 67165848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).