2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole

C25H26N2O3S — CID 24958351

IUPAC2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
SMILESCC(C)(C)c1ccc(OCc2nc3ccc(-c4ccccc4S(C)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C25H26N2O3S/c1-25(2,3)18-10-12-19(13-11-18)30-16-24-26-21-14-9-17(15-22(21)27-24)20-7-5-6-8-23(20)31(4,28)29/h5-15H,16H2,1-4H3,(H,26,27)
InChIKeyJPQGTXVWZCTPAF-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.51
Rot. Bonds5

About 2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole

2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole (PubChem CID 24958351) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
PubChem CID24958351
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
SMILESCC(C)(C)c1ccc(OCc2nc3ccc(-c4ccccc4S(C)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C25H26N2O3S/c1-25(2,3)18-10-12-19(13-11-18)30-16-24-26-21-14-9-17(15-22(21)27-24)20-7-5-6-8-23(20)31(4,28)29/h5-15H,16H2,1-4H3,(H,26,27)
InChIKeyJPQGTXVWZCTPAF-UHFFFAOYSA-N
XLogP5.51
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole (CID 24958351) is 2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole is CC(C)(C)c1ccc(OCc2nc3ccc(-c4ccccc4S(C)(=O)=O)cc3[nH]2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole?
The InChIKey is JPQGTXVWZCTPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-25(2,3)18-10-12-19(13-11-18)30-16-24-26-21-14-9-17(15-22(21)27-24)20-7-5-6-8-23(20)31(4,28)29/h5-15H,16H2,1-4H3,(H,26,27).
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole?
2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole has a molecular weight of 434.56 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole is sourced from PubChem (CID 24958351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).