2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole

C16H16N2O2S — CID 685518

IUPAC2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole
SMILESCc1ccc(S(=O)(=O)CCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H16N2O2S/c1-12-6-8-13(9-7-12)21(19,20)11-10-16-17-14-4-2-3-5-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyVMWOAYLOEIHWAT-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.89
Rot. Bonds4

About 2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole

2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole (PubChem CID 685518) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole
PubChem CID685518
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole
SMILESCc1ccc(S(=O)(=O)CCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C16H16N2O2S/c1-12-6-8-13(9-7-12)21(19,20)11-10-16-17-14-4-2-3-5-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyVMWOAYLOEIHWAT-UHFFFAOYSA-N
XLogP2.89
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole (CID 685518) is 2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole is Cc1ccc(S(=O)(=O)CCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole?
The InChIKey is VMWOAYLOEIHWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-12-6-8-13(9-7-12)21(19,20)11-10-16-17-14-4-2-3-5-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18).
What are the key properties of 2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole?
2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole has a molecular weight of 300.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole is sourced from PubChem (CID 685518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).