6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole

C21H16N2O4S — CID 126669483

IUPAC6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole
SMILESCS(=O)(=O)c1ccc(-n2cnc3ccc(-c4ccc5c(c4)OCO5)cc32)cc1
InChIInChI=1S/C21H16N2O4S/c1-28(24,25)17-6-4-16(5-7-17)23-12-22-18-8-2-14(10-19(18)23)15-3-9-20-21(11-15)27-13-26-20/h2-12H,13H2,1H3
InChIKeyPIOILVXROXYNJC-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.82
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole

6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole (PubChem CID 126669483) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole
PubChem CID126669483
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole
SMILESCS(=O)(=O)c1ccc(-n2cnc3ccc(-c4ccc5c(c4)OCO5)cc32)cc1
InChIInChI=1S/C21H16N2O4S/c1-28(24,25)17-6-4-16(5-7-17)23-12-22-18-8-2-14(10-19(18)23)15-3-9-20-21(11-15)27-13-26-20/h2-12H,13H2,1H3
InChIKeyPIOILVXROXYNJC-UHFFFAOYSA-N
XLogP3.82
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole (CID 126669483) is 6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole is CS(=O)(=O)c1ccc(-n2cnc3ccc(-c4ccc5c(c4)OCO5)cc32)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole?
The InChIKey is PIOILVXROXYNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-28(24,25)17-6-4-16(5-7-17)23-12-22-18-8-2-14(10-19(18)23)15-3-9-20-21(11-15)27-13-26-20/h2-12H,13H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole?
6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole has a molecular weight of 392.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-1-(4-methylsulfonylphenyl)benzimidazole is sourced from PubChem (CID 126669483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).