1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole

C16H16N2O3S — CID 743799

IUPAC1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole
SMILESCOc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C16H16N2O3S/c1-11-8-15-16(9-12(11)2)18(10-17-15)22(19,20)14-6-4-13(21-3)5-7-14/h4-10H,1-3H3
InChIKeyXHSHENTWTOWZHA-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.90
Rot. Bonds3

About 1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole

1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole (PubChem CID 743799) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole
PubChem CID743799
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole
SMILESCOc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C16H16N2O3S/c1-11-8-15-16(9-12(11)2)18(10-17-15)22(19,20)14-6-4-13(21-3)5-7-14/h4-10H,1-3H3
InChIKeyXHSHENTWTOWZHA-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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Related Compounds

5-(4-methoxyphenyl)-1-phenyl-1H-1,3-benzodiazole
CID 5329338
1-(4-Methoxy-3-methylphenyl)sulfonyl-5,6-dimethylbenzimidazole
CID 673991
1-(4-Ethoxyphenyl)sulfonylbenzimidazole
CID 846993
1-(2-Ethoxy-5-methylphenyl)sulfonylbenzimidazole
CID 850116
1-(5-Fluoro-2-methoxyphenyl)sulfonylbenzimidazole
CID 1583575
1-(4-Methoxyphenyl)sulfonylbenzimidazole;hydrochloride
CID 23724233
5,6-dimethyl-1-(2-phenoxyethyl)-1H-1,3-benzodiazole
CID 962404
N-[1-(4-methoxybenzyl)-5,6-dimethyl-1H-1,3-benzimidazol-4-yl]methanesulfonamide
CID 1479154
2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59008035
1-(2-Methoxy-5-methylphenyl)sulfonylbenzimidazole
CID 686062
1-(3,4-Dimethoxy-benzenesulfonyl)-1H-benzoimidazole
CID 684712
1-(4-Ethoxy-benzenesulfonyl)-5,6-dimethyl-1H-benzoimidazole
CID 645879

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole (CID 743799) is 1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole is COc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole?
The InChIKey is XHSHENTWTOWZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-11-8-15-16(9-12(11)2)18(10-17-15)22(19,20)14-6-4-13(21-3)5-7-14/h4-10H,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole?
1-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole 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-(4-methoxyphenyl)sulfonyl-5,6-dimethylbenzimidazole is sourced from PubChem (CID 743799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).