2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole

C15H21ClN2O2S — CID 106330376

IUPAC2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole
SMILESCCC(C)(CC)n1c(CCl)nc2c(S(C)(=O)=O)cccc21
InChIInChI=1S/C15H21ClN2O2S/c1-5-15(3,6-2)18-11-8-7-9-12(21(4,19)20)14(11)17-13(18)10-16/h7-9H,5-6,10H2,1-4H3
InChIKeyJVXIJASCAXQUME-UHFFFAOYSA-N
MW328.87 g/mol
LogP3.71
Rot. Bonds5

About 2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole

2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole (PubChem CID 106330376) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole
PubChem CID106330376
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole
SMILESCCC(C)(CC)n1c(CCl)nc2c(S(C)(=O)=O)cccc21
InChIInChI=1S/C15H21ClN2O2S/c1-5-15(3,6-2)18-11-8-7-9-12(21(4,19)20)14(11)17-13(18)10-16/h7-9H,5-6,10H2,1-4H3
InChIKeyJVXIJASCAXQUME-UHFFFAOYSA-N
XLogP3.71
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole (CID 106330376) is 2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole is CCC(C)(CC)n1c(CCl)nc2c(S(C)(=O)=O)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole?
The InChIKey is JVXIJASCAXQUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-5-15(3,6-2)18-11-8-7-9-12(21(4,19)20)14(11)17-13(18)10-16/h7-9H,5-6,10H2,1-4H3.
What are the key properties of 2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole?
2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole has a molecular weight of 328.87 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole is sourced from PubChem (CID 106330376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).