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

C22H16F3N3O3S — CID 58381102

IUPAC2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C22H16F3N3O3S/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)/b12-7+
InChIKeyOEDVPJOHKMEERN-KPKJPENVSA-N
MW459.45 g/mol
LogP4.95
Rot. Bonds5

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

2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 58381102) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID58381102
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C22H16F3N3O3S/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)/b12-7+
InChIKeyOEDVPJOHKMEERN-KPKJPENVSA-N
XLogP4.95
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 58381102) is 2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is OEDVPJOHKMEERN-KPKJPENVSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/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)/b12-7+.
What are the key properties of 2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 459.45 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 58381102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).