1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole

C16H16N2O3S — CID 720736

IUPAC1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)n1cnc2ccccc21
InChIInChI=1S/C16H16N2O3S/c1-11-8-15(21-3)16(9-12(11)2)22(19,20)18-10-17-13-6-4-5-7-14(13)18/h4-10H,1-3H3
InChIKeyWPMRRCJXEGCUMU-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.90
Rot. Bonds3

About 1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole

1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole (PubChem CID 720736) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole
PubChem CID720736
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)n1cnc2ccccc21
InChIInChI=1S/C16H16N2O3S/c1-11-8-15(21-3)16(9-12(11)2)22(19,20)18-10-17-13-6-4-5-7-14(13)18/h4-10H,1-3H3
InChIKeyWPMRRCJXEGCUMU-UHFFFAOYSA-N
XLogP2.90
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole?
The IUPAC name of 1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole (CID 720736) is 1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole.
What is the SMILES notation for 1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole?
The canonical SMILES for 1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole is COc1cc(C)c(C)cc1S(=O)(=O)n1cnc2ccccc21.
What is the InChIKey of 1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole?
The InChIKey is WPMRRCJXEGCUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-11-8-15(21-3)16(9-12(11)2)22(19,20)18-10-17-13-6-4-5-7-14(13)18/h4-10H,1-3H3.
What are the key properties of 1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole?
1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole has a molecular weight of 316.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4,5-dimethylphenyl)sulfonylbenzimidazole is sourced from PubChem (CID 720736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).