2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole

C15H13ClN2O2S — CID 62067934

IUPAC2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc2nc(C(Cl)c3ccccc3)[nH]c2c1
InChIInChI=1S/C15H13ClN2O2S/c1-21(19,20)11-7-8-12-13(9-11)18-15(17-12)14(16)10-5-3-2-4-6-10/h2-9,14H,1H3,(H,17,18)
InChIKeyLUPLBLKXSGRBNP-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.29
Rot. Bonds3

About 2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole

2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole (PubChem CID 62067934) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole
PubChem CID62067934
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc2nc(C(Cl)c3ccccc3)[nH]c2c1
InChIInChI=1S/C15H13ClN2O2S/c1-21(19,20)11-7-8-12-13(9-11)18-15(17-12)14(16)10-5-3-2-4-6-10/h2-9,14H,1H3,(H,17,18)
InChIKeyLUPLBLKXSGRBNP-UHFFFAOYSA-N
XLogP3.29
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.29
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

6-methylsulfonyl-2-propan-2-yl-1H-benzimidazole;molecular hydrogen
CID 142431788
(1S)-1-(6-methylsulfonyl-1H-benzimidazol-2-yl)ethanol
CID 66264432
2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid
CID 103499880
2-benzyl-6-methylsulfonyl-1H-benzimidazole
CID 62067786
(1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine
CID 115288620
6-(6-methylsulfonyl-1H-benzimidazol-2-yl)heptan-2-amine
CID 65285595
2-propan-2-yl-6-[(2-propan-2-yl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 1080111
2-(3,4-dichlorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62067790
2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole
CID 62068084
2-(2,3-dimethylphenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62067938
N-[(6-methyl-1H-benzimidazol-2-yl)-phenylmethyl]naphthalene-2-sulfonamide
CID 43890046
2-(3-chloro-2-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 81265420

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole (CID 62067934) is 2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole is CS(=O)(=O)c1ccc2nc(C(Cl)c3ccccc3)[nH]c2c1.
What is the InChIKey of 2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole?
The InChIKey is LUPLBLKXSGRBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-21(19,20)11-7-8-12-13(9-11)18-15(17-12)14(16)10-5-3-2-4-6-10/h2-9,14H,1H3,(H,17,18).
What are the key properties of 2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole?
2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole has a molecular weight of 320.80 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 62067934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).