1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole

C16H16N2O2S — CID 804703

IUPAC1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole
SMILESCCc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1
InChIInChI=1S/C16H16N2O2S/c1-3-13-8-10-14(11-9-13)21(19,20)18-12(2)17-15-6-4-5-7-16(15)18/h4-11H,3H2,1-2H3
InChIKeyLJKWJUBJNGRWSL-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.14
Rot. Bonds3

About 1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole

1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole (PubChem CID 804703) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole.

Molecular Properties

Compound Name1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole
PubChem CID804703
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole
SMILESCCc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1
InChIInChI=1S/C16H16N2O2S/c1-3-13-8-10-14(11-9-13)21(19,20)18-12(2)17-15-6-4-5-7-16(15)18/h4-11H,3H2,1-2H3
InChIKeyLJKWJUBJNGRWSL-UHFFFAOYSA-N
XLogP3.14
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole?
The IUPAC name of 1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole (CID 804703) is 1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole.
What is the SMILES notation for 1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole?
The canonical SMILES for 1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole is CCc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole?
The InChIKey is LJKWJUBJNGRWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-3-13-8-10-14(11-9-13)21(19,20)18-12(2)17-15-6-4-5-7-16(15)18/h4-11H,3H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole?
1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole has a molecular weight of 300.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)sulfonyl-2-methylbenzimidazole is sourced from PubChem (CID 804703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).