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

C22H18F3N3O3S — CID 24822157

IUPACN-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C22H18F3N3O3S/c1-26-32(29,30)20-5-3-2-4-17(20)14-6-11-18-19(12-14)28-21(27-18)13-31-16-9-7-15(8-10-16)22(23,24)25/h2-12,26H,13H2,1H3,(H,27,28)
InChIKeyNZRKLJYQBNNLHQ-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.74
Rot. Bonds6

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

N-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 24822157) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is N-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID24822157
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC NameN-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C22H18F3N3O3S/c1-26-32(29,30)20-5-3-2-4-17(20)14-6-11-18-19(12-14)28-21(27-18)13-31-16-9-7-15(8-10-16)22(23,24)25/h2-12,26H,13H2,1H3,(H,27,28)
InChIKeyNZRKLJYQBNNLHQ-UHFFFAOYSA-N
XLogP4.74
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of N-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 24822157) is N-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide is CNS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is NZRKLJYQBNNLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-26-32(29,30)20-5-3-2-4-17(20)14-6-11-18-19(12-14)28-21(27-18)13-31-16-9-7-15(8-10-16)22(23,24)25/h2-12,26H,13H2,1H3,(H,27,28).
What are the key properties of N-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
N-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 461.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 24822157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).