1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole

C17H18N2O3S — CID 752317

IUPAC1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole
SMILESCOc1ccc(C)cc1Cn1c(S(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C17H18N2O3S/c1-12-8-9-16(22-2)13(10-12)11-19-15-7-5-4-6-14(15)18-17(19)23(3,20)21/h4-10H,11H2,1-3H3
InChIKeyZAAUZYXIFWUEBV-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.81
Rot. Bonds4

About 1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole

1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole (PubChem CID 752317) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole
PubChem CID752317
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole
SMILESCOc1ccc(C)cc1Cn1c(S(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C17H18N2O3S/c1-12-8-9-16(22-2)13(10-12)11-19-15-7-5-4-6-14(15)18-17(19)23(3,20)21/h4-10H,11H2,1-3H3
InChIKeyZAAUZYXIFWUEBV-UHFFFAOYSA-N
XLogP2.81
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole?
The IUPAC name of 1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole (CID 752317) is 1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole.
What is the SMILES notation for 1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole?
The canonical SMILES for 1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole is COc1ccc(C)cc1Cn1c(S(C)(=O)=O)nc2ccccc21.
What is the InChIKey of 1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole?
The InChIKey is ZAAUZYXIFWUEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-8-9-16(22-2)13(10-12)11-19-15-7-5-4-6-14(15)18-17(19)23(3,20)21/h4-10H,11H2,1-3H3.
What are the key properties of 1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole?
1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole has a molecular weight of 330.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfonylbenzimidazole is sourced from PubChem (CID 752317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).