2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole

C22H28FN3O2S — CID 58010467

IUPAC2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole
SMILESCC(C)(C)CCn1c(C(C)(C)C)nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc21
InChIInChI=1S/C22H28FN3O2S/c1-21(2,3)10-12-26-18-8-7-15(13-17(18)25-20(26)22(4,5)6)29(27,28)16-9-11-24-19(23)14-16/h7-9,11,13-14H,10,12H2,1-6H3
InChIKeyUXXREMAVUHALJN-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.14
Rot. Bonds4

About 2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole

2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole (PubChem CID 58010467) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole
PubChem CID58010467
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole
SMILESCC(C)(C)CCn1c(C(C)(C)C)nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc21
InChIInChI=1S/C22H28FN3O2S/c1-21(2,3)10-12-26-18-8-7-15(13-17(18)25-20(26)22(4,5)6)29(27,28)16-9-11-24-19(23)14-16/h7-9,11,13-14H,10,12H2,1-6H3
InChIKeyUXXREMAVUHALJN-UHFFFAOYSA-N
XLogP5.14
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole?
The IUPAC name of 2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole (CID 58010467) is 2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole.
What is the SMILES notation for 2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole?
The canonical SMILES for 2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole is CC(C)(C)CCn1c(C(C)(C)C)nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc21.
What is the InChIKey of 2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole?
The InChIKey is UXXREMAVUHALJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-21(2,3)10-12-26-18-8-7-15(13-17(18)25-20(26)22(4,5)6)29(27,28)16-9-11-24-19(23)14-16/h7-9,11,13-14H,10,12H2,1-6H3.
What are the key properties of 2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole?
2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole has a molecular weight of 417.55 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(3,3-dimethylbutyl)-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazole is sourced from PubChem (CID 58010467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).