2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid

C23H17F3N2O3S — CID 58381185

IUPAC2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1-c1ccc2nc(C3CC3c3cccc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C23H17F3N2O3S/c24-23(25,26)15-5-3-4-13(10-15)17-12-18(17)22-27-19-9-8-14(11-20(19)28-22)16-6-1-2-7-21(16)32(29,30)31/h1-11,17-18H,12H2,(H,27,28)(H,29,30,31)
InChIKeySQXXPLORDZDLMO-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.77
Rot. Bonds4

About 2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid

2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid (PubChem CID 58381185) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid
PubChem CID58381185
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Name2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1-c1ccc2nc(C3CC3c3cccc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C23H17F3N2O3S/c24-23(25,26)15-5-3-4-13(10-15)17-12-18(17)22-27-19-9-8-14(11-20(19)28-22)16-6-1-2-7-21(16)32(29,30)31/h1-11,17-18H,12H2,(H,27,28)(H,29,30,31)
InChIKeySQXXPLORDZDLMO-UHFFFAOYSA-N
XLogP5.77
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 59008082
N-[2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 59008063
1,1,1-trifluoro-N-[2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 59007923
N-[4-[2-[6-(2-acetylphenyl)-1H-benzimidazol-2-yl]cyclopropyl]phenyl]methanesulfonamide;2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 160540021
2-[2-[2-[4-(trifluoromethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59008032
2-[2-[2-[4-(trifluoromethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 159020983
2-[2-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 58381134
1-[2-[2-(2-phenylcyclopropyl)-3H-benzimidazol-5-yl]phenyl]ethanone
CID 141198527
1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]cyclopropyl]phenyl]methanesulfonamide
CID 59008054
2-[2-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[(1S,2S)-2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol;2-[2-(4-methylphenyl)cyclopropyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
CID 159941965
1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-(3-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 158198191
N-methyl-2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 58381139

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid?
The IUPAC name of 2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid (CID 58381185) is 2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid?
The canonical SMILES for 2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1-c1ccc2nc(C3CC3c3cccc(C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid?
The InChIKey is SQXXPLORDZDLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c24-23(25,26)15-5-3-4-13(10-15)17-12-18(17)22-27-19-9-8-14(11-20(19)28-22)16-6-1-2-7-21(16)32(29,30)31/h1-11,17-18H,12H2,(H,27,28)(H,29,30,31).
What are the key properties of 2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid?
2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid has a molecular weight of 458.46 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonic acid is sourced from PubChem (CID 58381185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).