2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C23H20F3N3O3S — CID 53345554

IUPAC2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C23H20F3N3O3S/c24-23(25,26)14-32-17-9-5-15(6-10-17)7-12-22-28-19-11-8-16(13-20(19)29-22)18-3-1-2-4-21(18)33(27,30)31/h1-6,8-11,13H,7,12,14H2,(H,28,29)(H2,27,30,31)
InChIKeyAPVKJLMEVVFREF-UHFFFAOYSA-N
MW475.49 g/mol
LogP4.60
Rot. Bonds7

About 2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 53345554) has the molecular formula C23H20F3N3O3S and a molecular weight of 475.49 g/mol. Its IUPAC name is 2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID53345554
Molecular FormulaC23H20F3N3O3S
Molecular Weight475.49 g/mol
Exact Mass475.12
IUPAC Name2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C23H20F3N3O3S/c24-23(25,26)14-32-17-9-5-15(6-10-17)7-12-22-28-19-11-8-16(13-20(19)29-22)18-3-1-2-4-21(18)33(27,30)31/h1-6,8-11,13H,7,12,14H2,(H,28,29)(H2,27,30,31)
InChIKeyAPVKJLMEVVFREF-UHFFFAOYSA-N
XLogP4.60
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 54.60
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-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 53345554) is 2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is APVKJLMEVVFREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3S/c24-23(25,26)14-32-17-9-5-15(6-10-17)7-12-22-28-19-11-8-16(13-20(19)29-22)18-3-1-2-4-21(18)33(27,30)31/h1-6,8-11,13H,7,12,14H2,(H,28,29)(H2,27,30,31).
What are the key properties of 2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 475.49 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 53345554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).