2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole

C19H15F3N2O4S — CID 4789181

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole
SMILESCCn1c(C=Cc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C19H15F3N2O4S/c1-2-24-15-6-5-13(29(25,26)19(20,21)22)10-14(15)23-18(24)8-4-12-3-7-16-17(9-12)28-11-27-16/h3-10H,2,11H2,1H3
InChIKeyGHDYXIBOHINUQJ-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.25
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole

2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole (PubChem CID 4789181) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole
PubChem CID4789181
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole
SMILESCCn1c(C=Cc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C19H15F3N2O4S/c1-2-24-15-6-5-13(29(25,26)19(20,21)22)10-14(15)23-18(24)8-4-12-3-7-16-17(9-12)28-11-27-16/h3-10H,2,11H2,1H3
InChIKeyGHDYXIBOHINUQJ-UHFFFAOYSA-N
XLogP4.25
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine
CID 6212361
[(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate
CID 18532435
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one
CID 118734930
1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole
CID 22903244
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
CID 24616834
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448976
3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
CID 55520927
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 3096423
ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane
CID 162613787
3-(1,3-benzodioxol-5-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76903603
3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 3135733

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole (CID 4789181) is 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole is CCn1c(C=Cc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole?
The InChIKey is GHDYXIBOHINUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c1-2-24-15-6-5-13(29(25,26)19(20,21)22)10-14(15)23-18(24)8-4-12-3-7-16-17(9-12)28-11-27-16/h3-10H,2,11H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole?
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole has a molecular weight of 424.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole is sourced from PubChem (CID 4789181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).