2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole

C17H18N2O2S — CID 773571

IUPAC2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole
SMILESCc1ccc(S(=O)(=O)CCc2nc3ccccc3[nH]2)cc1C
InChIInChI=1S/C17H18N2O2S/c1-12-7-8-14(11-13(12)2)22(20,21)10-9-17-18-15-5-3-4-6-16(15)19-17/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyJRONSNABUXYHLR-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.20
Rot. Bonds4

About 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole

2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole (PubChem CID 773571) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole
PubChem CID773571
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole
SMILESCc1ccc(S(=O)(=O)CCc2nc3ccccc3[nH]2)cc1C
InChIInChI=1S/C17H18N2O2S/c1-12-7-8-14(11-13(12)2)22(20,21)10-9-17-18-15-5-3-4-6-16(15)19-17/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyJRONSNABUXYHLR-UHFFFAOYSA-N
XLogP3.20
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Phenylbenzimidazole-5-Sulfonic Acid
CID 33919
1-(4-methylbenzenesulfonyl)-1H-1,3-benzodiazol-2-amine
CID 1088438
2-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-benzimidazole
CID 685518
2-Methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 755364
6-ethylsulfonyl-2-(3-phenylphenyl)-1H-benzimidazole
CID 56649677
6-ethylsulfonyl-2-(2-phenyl-4-pyridinyl)-1H-benzimidazole
CID 70697155
4-fluoro-3-methyl-N-(2-methyl-1H-benzimidazol-5-yl)benzenesulfonamide
CID 3160828
4-(1H-benzimidazol-2-ylsulfanyl)benzene-1,2-dicarbonitrile
CID 672446
1H-1,3-benzimidazol-2-ylmethyl phenyl sulfide
CID 1486498
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 780101
Ensulizole sodium
CID 23663543
2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole
CID 66575661

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole (CID 773571) is 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole is Cc1ccc(S(=O)(=O)CCc2nc3ccccc3[nH]2)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole?
The InChIKey is JRONSNABUXYHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12-7-8-14(11-13(12)2)22(20,21)10-9-17-18-15-5-3-4-6-16(15)19-17/h3-8,11H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole?
2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole has a molecular weight of 314.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)sulfonylethyl]-1H-benzimidazole is sourced from PubChem (CID 773571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).