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

C21H26FN3O2S — CID 90654968

IUPAC2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole
SMILESCCC(C)Cn1c(C(C)(C)C)nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc21
InChIInChI=1S/C21H26FN3O2S/c1-6-14(2)13-25-18-8-7-15(11-17(18)24-20(25)21(3,4)5)28(26,27)16-9-10-23-19(22)12-16/h7-12,14H,6,13H2,1-5H3
InChIKeyFDJGWSOCJLZQPS-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.75
Rot. Bonds5

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

2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole (PubChem CID 90654968) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole
PubChem CID90654968
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole
SMILESCCC(C)Cn1c(C(C)(C)C)nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc21
InChIInChI=1S/C21H26FN3O2S/c1-6-14(2)13-25-18-8-7-15(11-17(18)24-20(25)21(3,4)5)28(26,27)16-9-10-23-19(22)12-16/h7-12,14H,6,13H2,1-5H3
InChIKeyFDJGWSOCJLZQPS-UHFFFAOYSA-N
XLogP4.75
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
CID 11710963
1-Ethyl-2-methyl-5-(trifluoromethanesulfonyl)-1H-benzimidazole
CID 594620
Way-208466
CID 10337743
4-Azanyl-6-[[(1~{s})-1-[6-Fluoranyl-1-(3-Methylsulfonylphenyl)benzimidazol-2-Yl]ethyl]amino]pyrimidine-5-Carbonitrile
CID 58459197
2-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1H-benzimidazol-5-yl]sulfonyl}-2-methylpropanamide
CID 24750597
2-Tert-butyl-1-(oxan-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole
CID 44449322
2-Tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 44449662
5-Tert-butylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazole
CID 56659407
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-(3-methoxypropyl)pyridin-2-amine
CID 57392498
6-ethylsulfonyl-2-(2-phenyl-4-pyridinyl)-1H-benzimidazole
CID 70697155
1-Isopropyl-7-(methylsulfonyl)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine
CID 89815984
2-Tert-butyl-1-(cyclohexylmethyl)-5-ethylsulfonylbenzimidazole
CID 44449353

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole?
The IUPAC name of 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole (CID 90654968) is 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole is CCC(C)Cn1c(C(C)(C)C)nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc21.
What is the InChIKey of 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole?
The InChIKey is FDJGWSOCJLZQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-6-14(2)13-25-18-8-7-15(11-17(18)24-20(25)21(3,4)5)28(26,27)16-9-10-23-19(22)12-16/h7-12,14H,6,13H2,1-5H3.
What are the key properties of 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole?
2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole has a molecular weight of 403.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole is sourced from PubChem (CID 90654968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).