2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C22H14F3N3O2S — CID 59007942

IUPAC2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C22H14F3N3O2S/c23-22(24,25)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)31(26,29)30/h1-6,8-11,13H,(H,27,28)(H2,26,29,30)
InChIKeySYGWQFIVYUDURB-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.30
Rot. Bonds2

About 2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 59007942) has the molecular formula C22H14F3N3O2S and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID59007942
Molecular FormulaC22H14F3N3O2S
Molecular Weight441.43 g/mol
Exact Mass441.08
IUPAC Name2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C22H14F3N3O2S/c23-22(24,25)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)31(26,29)30/h1-6,8-11,13H,(H,27,28)(H2,26,29,30)
InChIKeySYGWQFIVYUDURB-UHFFFAOYSA-N
XLogP4.30
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 59007942) is 2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(C#Cc3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is SYGWQFIVYUDURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2S/c23-22(24,25)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)31(26,29)30/h1-6,8-11,13H,(H,27,28)(H2,26,29,30).
What are the key properties of 2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 441.43 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 59007942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).