1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide

C21H17F3N3O3S+ — CID 20703811

IUPAC1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)N=C(Cc1ccc(Oc3ccccc3)cc1)[NH2+]2)C(F)(F)F
InChIInChI=1S/C21H16F3N3O3S/c22-21(23,24)31(28,29)27-15-8-11-18-19(13-15)26-20(25-18)12-14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h1-11,13,27H,12H2,(H,25,26)/p+1
InChIKeyRJLTUEUMZOYDLX-UHFFFAOYSA-O
MW448.45 g/mol
LogP4.22
Rot. Bonds6

About 1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide

1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide (PubChem CID 20703811) has the molecular formula C21H17F3N3O3S+ and a molecular weight of 448.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide
PubChem CID20703811
Molecular FormulaC21H17F3N3O3S+
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)N=C(Cc1ccc(Oc3ccccc3)cc1)[NH2+]2)C(F)(F)F
InChIInChI=1S/C21H16F3N3O3S/c22-21(23,24)31(28,29)27-15-8-11-18-19(13-15)26-20(25-18)12-14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h1-11,13,27H,12H2,(H,25,26)/p+1
InChIKeyRJLTUEUMZOYDLX-UHFFFAOYSA-O
XLogP4.22
TPSA84.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]benzenesulfonamide
CID 20703849
N-[2-[(4-phenoxyphenyl)methyl]-3H-indol-6-yl]thiophene-2-sulfonamide
CID 20703870
N-[4-(6-chloropyridazin-3-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide
CID 13050847
1,1,1-trifluoro-N-[4-(2-phenylquinazolin-4-yl)oxyphenyl]methanesulfonamide
CID 139753839
N-(4-phenoxyphenyl)-1-phenylmethanesulfonamide
CID 8512912
N-[4-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 139753885
1,1,1-trifluoro-N-[4-[(8-oxo-7-azabicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]phenyl]methanesulfonamide
CID 169261007
3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 142062521
2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid
CID 58727995
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
ethane;1-phenoxy-4-[(4-phenoxyphenyl)methyl]benzene
CID 143793194
4-phenoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3478087

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide (CID 20703811) is 1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide is O=S(=O)(Nc1ccc2c(c1)N=C(Cc1ccc(Oc3ccccc3)cc1)[NH2+]2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide?
The InChIKey is RJLTUEUMZOYDLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16F3N3O3S/c22-21(23,24)31(28,29)27-15-8-11-18-19(13-15)26-20(25-18)12-14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h1-11,13,27H,12H2,(H,25,26)/p+1.
What are the key properties of 1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide has a molecular weight of 448.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-1-ium-5-yl]methanesulfonamide is sourced from PubChem (CID 20703811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).