2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole

C21H26FN3O2S — CID 58010376

IUPAC2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole
SMILESCC(C)(C)Cn1c(C(C)(C)C)nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc21
InChIInChI=1S/C21H26FN3O2S/c1-20(2,3)13-25-17-8-7-14(11-16(17)24-19(25)21(4,5)6)28(26,27)15-9-10-23-18(22)12-15/h7-12H,13H2,1-6H3
InChIKeyUNHIGUXZOZJMIL-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.75
Rot. Bonds3

About 2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole

2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole (PubChem CID 58010376) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole
PubChem CID58010376
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole
SMILESCC(C)(C)Cn1c(C(C)(C)C)nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc21
InChIInChI=1S/C21H26FN3O2S/c1-20(2,3)13-25-17-8-7-14(11-16(17)24-19(25)21(4,5)6)28(26,27)15-9-10-23-18(22)12-15/h7-12H,13H2,1-6H3
InChIKeyUNHIGUXZOZJMIL-UHFFFAOYSA-N
XLogP4.75
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole?
The IUPAC name of 2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole (CID 58010376) is 2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole.
What is the SMILES notation for 2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole?
The canonical SMILES for 2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole is CC(C)(C)Cn1c(C(C)(C)C)nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc21.
What is the InChIKey of 2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole?
The InChIKey is UNHIGUXZOZJMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-20(2,3)13-25-17-8-7-14(11-16(17)24-19(25)21(4,5)6)28(26,27)15-9-10-23-18(22)12-15/h7-12H,13H2,1-6H3.
What are the key properties of 2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole?
2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole has a molecular weight of 403.52 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2,2-dimethylpropyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole is sourced from PubChem (CID 58010376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).