2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole

C17H20FN3O2S — CID 71130597

IUPAC2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole
SMILESCn1c(C(C)(C)C)nc2cc(S(=O)(=O)C3=CC(F)NC=C3)ccc21
InChIInChI=1S/C17H20FN3O2S/c1-17(2,3)16-20-13-9-11(5-6-14(13)21(16)4)24(22,23)12-7-8-19-15(18)10-12/h5-10,15,19H,1-4H3
InChIKeyRIFPIWWZTFDHMN-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.94
Rot. Bonds2

About 2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole

2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole (PubChem CID 71130597) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole
PubChem CID71130597
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole
SMILESCn1c(C(C)(C)C)nc2cc(S(=O)(=O)C3=CC(F)NC=C3)ccc21
InChIInChI=1S/C17H20FN3O2S/c1-17(2,3)16-20-13-9-11(5-6-14(13)21(16)4)24(22,23)12-7-8-19-15(18)10-12/h5-10,15,19H,1-4H3
InChIKeyRIFPIWWZTFDHMN-UHFFFAOYSA-N
XLogP2.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole?
The IUPAC name of 2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole (CID 71130597) is 2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole?
The canonical SMILES for 2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole is Cn1c(C(C)(C)C)nc2cc(S(=O)(=O)C3=CC(F)NC=C3)ccc21.
What is the InChIKey of 2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole?
The InChIKey is RIFPIWWZTFDHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-17(2,3)16-20-13-9-11(5-6-14(13)21(16)4)24(22,23)12-7-8-19-15(18)10-12/h5-10,15,19H,1-4H3.
What are the key properties of 2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole?
2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole has a molecular weight of 349.43 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(2-fluoro-1,2-dihydropyridin-4-yl)sulfonyl]-1-methylbenzimidazole is sourced from PubChem (CID 71130597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).