1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole

C15H13ClN2O3S — CID 1094945

IUPAC1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole
SMILESCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc2ccccc21
InChIInChI=1S/C15H13ClN2O3S/c1-10-7-14(21-2)15(8-11(10)16)22(19,20)18-9-17-12-5-3-4-6-13(12)18/h3-9H,1-2H3
InChIKeyVKKLYLFFNWLPRR-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.24
Rot. Bonds3

About 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole

1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole (PubChem CID 1094945) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole
PubChem CID1094945
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole
SMILESCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc2ccccc21
InChIInChI=1S/C15H13ClN2O3S/c1-10-7-14(21-2)15(8-11(10)16)22(19,20)18-9-17-12-5-3-4-6-13(12)18/h3-9H,1-2H3
InChIKeyVKKLYLFFNWLPRR-UHFFFAOYSA-N
XLogP3.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole?
The IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole (CID 1094945) is 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole.
What is the SMILES notation for 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole?
The canonical SMILES for 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole is COc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc2ccccc21.
What is the InChIKey of 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole?
The InChIKey is VKKLYLFFNWLPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c1-10-7-14(21-2)15(8-11(10)16)22(19,20)18-9-17-12-5-3-4-6-13(12)18/h3-9H,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole?
1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole has a molecular weight of 336.80 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-4-methylphenyl)sulfonylbenzimidazole is sourced from PubChem (CID 1094945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).