N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide

C24H20F3N3O2S — CID 59008100

IUPACN-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H20F3N3O2S/c1-2-33(31,32)30-20-6-4-3-5-19(20)17-10-13-21-22(15-17)29-23(28-21)14-9-16-7-11-18(12-8-16)24(25,26)27/h3-15,30H,2H2,1H3,(H,28,29)/b14-9+
InChIKeyXSQUQWMSMOJQNL-NTEUORMPSA-N
MW471.50 g/mol
LogP6.18
Rot. Bonds6

About N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide

N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 59008100) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide
PubChem CID59008100
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC NameN-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H20F3N3O2S/c1-2-33(31,32)30-20-6-4-3-5-19(20)17-10-13-21-22(15-17)29-23(28-21)14-9-16-7-11-18(12-8-16)24(25,26)27/h3-15,30H,2H2,1H3,(H,28,29)/b14-9+
InChIKeyXSQUQWMSMOJQNL-NTEUORMPSA-N
XLogP6.18
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide (CID 59008100) is N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is XSQUQWMSMOJQNL-NTEUORMPSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-2-33(31,32)30-20-6-4-3-5-19(20)17-10-13-21-22(15-17)29-23(28-21)14-9-16-7-11-18(12-8-16)24(25,26)27/h3-15,30H,2H2,1H3,(H,28,29)/b14-9+.
What are the key properties of N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide?
N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 471.50 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 59008100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).