2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C21H14F5N3O3S — CID 24958719

IUPAC2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C(F)(F)Oc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C21H14F5N3O3S/c22-20(23,24)13-6-8-14(9-7-13)32-21(25,26)19-28-16-10-5-12(11-17(16)29-19)15-3-1-2-4-18(15)33(27,30)31/h1-11H,(H,28,29)(H2,27,30,31)
InChIKeyJLMPFWLBWPHGTE-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.02
Rot. Bonds5

About 2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 24958719) has the molecular formula C21H14F5N3O3S and a molecular weight of 483.42 g/mol. Its IUPAC name is 2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID24958719
Molecular FormulaC21H14F5N3O3S
Molecular Weight483.42 g/mol
Exact Mass483.07
IUPAC Name2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C(F)(F)Oc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C21H14F5N3O3S/c22-20(23,24)13-6-8-14(9-7-13)32-21(25,26)19-28-16-10-5-12(11-17(16)29-19)15-3-1-2-4-18(15)33(27,30)31/h1-11H,(H,28,29)(H2,27,30,31)
InChIKeyJLMPFWLBWPHGTE-UHFFFAOYSA-N
XLogP5.02
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 24958719) is 2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(C(F)(F)Oc3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is JLMPFWLBWPHGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N3O3S/c22-20(23,24)13-6-8-14(9-7-13)32-21(25,26)19-28-16-10-5-12(11-17(16)29-19)15-3-1-2-4-18(15)33(27,30)31/h1-11H,(H,28,29)(H2,27,30,31).
What are the key properties of 2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 483.42 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 24958719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).