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

C24H18F5N3O3S — CID 24758123

IUPAC2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H18F5N3O3S/c25-23(26,24(27,28)29)14-35-17-9-5-15(6-10-17)7-12-22-31-19-11-8-16(13-20(19)32-22)18-3-1-2-4-21(18)36(30,33)34/h1-13H,14H2,(H,31,32)(H2,30,33,34)/b12-7+
InChIKeyGFUWXLYNKIHDDI-KPKJPENVSA-N
MW523.48 g/mol
LogP5.62
Rot. Bonds7

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

2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 24758123) has the molecular formula C24H18F5N3O3S and a molecular weight of 523.48 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID24758123
Molecular FormulaC24H18F5N3O3S
Molecular Weight523.48 g/mol
Exact Mass523.10
IUPAC Name2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H18F5N3O3S/c25-23(26,24(27,28)29)14-35-17-9-5-15(6-10-17)7-12-22-31-19-11-8-16(13-20(19)32-22)18-3-1-2-4-21(18)36(30,33)34/h1-13H,14H2,(H,31,32)(H2,30,33,34)/b12-7+
InChIKeyGFUWXLYNKIHDDI-KPKJPENVSA-N
XLogP5.62
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 24758123) is 2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is GFUWXLYNKIHDDI-KPKJPENVSA-N. The full InChI is InChI=1S/C24H18F5N3O3S/c25-23(26,24(27,28)29)14-35-17-9-5-15(6-10-17)7-12-22-31-19-11-8-16(13-20(19)32-22)18-3-1-2-4-21(18)36(30,33)34/h1-13H,14H2,(H,31,32)(H2,30,33,34)/b12-7+.
What are the key properties of 2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 523.48 g/mol, XLogP of 5.62, 7 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-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 24758123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).