2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole

C15H13ClN2O2S — CID 13403147

IUPAC2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole
SMILESO=S(=O)(CCl)c1ccc2nc(Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C15H13ClN2O2S/c16-10-21(19,20)12-6-7-13-14(9-12)18-15(17-13)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,17,18)
InChIKeyIMKJLLWADHNBBT-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.12
Rot. Bonds4

About 2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole

2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole (PubChem CID 13403147) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole
PubChem CID13403147
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole
SMILESO=S(=O)(CCl)c1ccc2nc(Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C15H13ClN2O2S/c16-10-21(19,20)12-6-7-13-14(9-12)18-15(17-13)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,17,18)
InChIKeyIMKJLLWADHNBBT-UHFFFAOYSA-N
XLogP3.12
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-6-methylsulfonyl-1H-benzimidazole
CID 62067786
[6-[[2-(hydroxymethyl)-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]methanol
CID 1080107
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
2-ethyl-6-[(2-ethyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 139799496
2-benzyl-5,6-dimethoxy-1H-benzimidazole
CID 39158335
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
2-(aminomethyl)-3H-benzimidazole-5-sulfonate
CID 153436267
2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
CID 43829262
2-ethyl-3H-benzimidazole-5-sulfonamide
CID 60649079
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
CID 44630860
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829287
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole?
The IUPAC name of 2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole (CID 13403147) is 2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole.
What is the SMILES notation for 2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole?
The canonical SMILES for 2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole is O=S(=O)(CCl)c1ccc2nc(Cc3ccccc3)[nH]c2c1.
What is the InChIKey of 2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole?
The InChIKey is IMKJLLWADHNBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-10-21(19,20)12-6-7-13-14(9-12)18-15(17-13)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,17,18).
What are the key properties of 2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole?
2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole has a molecular weight of 320.80 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole is sourced from PubChem (CID 13403147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).