1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole

C18H20N2O2S — CID 22200841

IUPAC1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole
SMILESCc1c(C)c(C)c(S(=O)(=O)n2cnc3ccccc32)c(C)c1C
InChIInChI=1S/C18H20N2O2S/c1-11-12(2)14(4)18(15(5)13(11)3)23(21,22)20-10-19-16-8-6-7-9-17(16)20/h6-10H,1-5H3
InChIKeyDBKLVSIOQKJSAS-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.82
Rot. Bonds2

About 1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole

1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole (PubChem CID 22200841) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole
PubChem CID22200841
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole
SMILESCc1c(C)c(C)c(S(=O)(=O)n2cnc3ccccc32)c(C)c1C
InChIInChI=1S/C18H20N2O2S/c1-11-12(2)14(4)18(15(5)13(11)3)23(21,22)20-10-19-16-8-6-7-9-17(16)20/h6-10H,1-5H3
InChIKeyDBKLVSIOQKJSAS-UHFFFAOYSA-N
XLogP3.82
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3,5,6-tetramethylphenyl)sulfonylbenzimidazole
CID 22200842
1-(4-chlorophenyl)sulfonylbenzimidazole
CID 746713
1-(4-propylphenyl)sulfonylbenzimidazole
CID 22200833
1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole
CID 2147477
1-(5-ethoxy-2,4-dimethylphenyl)sulfonylbenzimidazole
CID 91669949
1-(4,5-dimethyl-2-propoxyphenyl)sulfonylbenzimidazole
CID 15943816
1-(2,4-dibromophenyl)sulfonylbenzimidazole
CID 2849375
1-(2,4-dimethoxyphenyl)sulfonylbenzimidazole
CID 22200837
4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole
CID 6469171
1-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzimidazole
CID 91669948
N-(fluoromethyl)benzimidazole-1-sulfonamide
CID 152515511
1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole
CID 35201738

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole?
The IUPAC name of 1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole (CID 22200841) is 1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole.
What is the SMILES notation for 1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole?
The canonical SMILES for 1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole is Cc1c(C)c(C)c(S(=O)(=O)n2cnc3ccccc32)c(C)c1C.
What is the InChIKey of 1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole?
The InChIKey is DBKLVSIOQKJSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-11-12(2)14(4)18(15(5)13(11)3)23(21,22)20-10-19-16-8-6-7-9-17(16)20/h6-10H,1-5H3.
What are the key properties of 1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole?
1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole has a molecular weight of 328.44 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentamethylphenyl)sulfonylbenzimidazole is sourced from PubChem (CID 22200841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).