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

C21H16F3N3O3S — CID 24960171

IUPAC2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C21H16F3N3O3S/c22-21(23,24)14-6-8-15(9-7-14)30-12-20-26-17-10-5-13(11-18(17)27-20)16-3-1-2-4-19(16)31(25,28)29/h1-11H,12H2,(H,26,27)(H2,25,28,29)
InChIKeyLFKKYTBDTSKMPW-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.48
Rot. Bonds5

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

2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 24960171) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID24960171
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C21H16F3N3O3S/c22-21(23,24)14-6-8-15(9-7-14)30-12-20-26-17-10-5-13(11-18(17)27-20)16-3-1-2-4-19(16)31(25,28)29/h1-11H,12H2,(H,26,27)(H2,25,28,29)
InChIKeyLFKKYTBDTSKMPW-UHFFFAOYSA-N
XLogP4.48
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 24960171) is 2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is LFKKYTBDTSKMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c22-21(23,24)14-6-8-15(9-7-14)30-12-20-26-17-10-5-13(11-18(17)27-20)16-3-1-2-4-19(16)31(25,28)29/h1-11H,12H2,(H,26,27)(H2,25,28,29).
What are the key properties of 2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 447.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 24960171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).