5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole

C16H23BrN2O4S — CID 67992646

IUPAC5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCCOC(OCC)c1nc2cc(Br)ccc2n1CCCS(C)(=O)=O
InChIInChI=1S/C16H23BrN2O4S/c1-4-22-16(23-5-2)15-18-13-11-12(17)7-8-14(13)19(15)9-6-10-24(3,20)21/h7-8,11,16H,4-6,9-10H2,1-3H3
InChIKeyXDMXDHYZBYBYRJ-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.31
Rot. Bonds9

About 5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole

5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole (PubChem CID 67992646) has the molecular formula C16H23BrN2O4S and a molecular weight of 419.34 g/mol. Its IUPAC name is 5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole
PubChem CID67992646
Molecular FormulaC16H23BrN2O4S
Molecular Weight419.34 g/mol
Exact Mass418.06
IUPAC Name5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCCOC(OCC)c1nc2cc(Br)ccc2n1CCCS(C)(=O)=O
InChIInChI=1S/C16H23BrN2O4S/c1-4-22-16(23-5-2)15-18-13-11-12(17)7-8-14(13)19(15)9-6-10-24(3,20)21/h7-8,11,16H,4-6,9-10H2,1-3H3
InChIKeyXDMXDHYZBYBYRJ-UHFFFAOYSA-N
XLogP3.31
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole?
The IUPAC name of 5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole (CID 67992646) is 5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole?
The canonical SMILES for 5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole is CCOC(OCC)c1nc2cc(Br)ccc2n1CCCS(C)(=O)=O.
What is the InChIKey of 5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole?
The InChIKey is XDMXDHYZBYBYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4S/c1-4-22-16(23-5-2)15-18-13-11-12(17)7-8-14(13)19(15)9-6-10-24(3,20)21/h7-8,11,16H,4-6,9-10H2,1-3H3.
What are the key properties of 5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole?
5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole has a molecular weight of 419.34 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole is sourced from PubChem (CID 67992646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).