1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole

C16H16N2O3S — CID 2147477

IUPAC1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole
SMILESCCOc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1C
InChIInChI=1S/C16H16N2O3S/c1-3-21-16-9-8-13(10-12(16)2)22(19,20)18-11-17-14-6-4-5-7-15(14)18/h4-11H,3H2,1-2H3
InChIKeyUFTRYRJETVKEAN-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.98
Rot. Bonds4

About 1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole

1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole (PubChem CID 2147477) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole
PubChem CID2147477
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole
SMILESCCOc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1C
InChIInChI=1S/C16H16N2O3S/c1-3-21-16-9-8-13(10-12(16)2)22(19,20)18-11-17-14-6-4-5-7-15(14)18/h4-11H,3H2,1-2H3
InChIKeyUFTRYRJETVKEAN-UHFFFAOYSA-N
XLogP2.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole (CID 2147477) is 1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole is CCOc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole?
The InChIKey is UFTRYRJETVKEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-3-21-16-9-8-13(10-12(16)2)22(19,20)18-11-17-14-6-4-5-7-15(14)18/h4-11H,3H2,1-2H3.
What are the key properties of 1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole?
1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole has a molecular weight of 316.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole is sourced from PubChem (CID 2147477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).