6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole

C20H15F2N3O4S — CID 129100039

IUPAC6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
SMILESCCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc3c(cc2n1C)OC(F)(F)O3
InChIInChI=1S/C20H15F2N3O4S/c1-3-30(26,27)17-8-11-6-4-5-7-12(11)23-18(17)19-24-13-9-15-16(10-14(13)25(19)2)29-20(21,22)28-15/h4-10H,3H2,1-2H3
InChIKeyPTKNDIFRQTVYLQ-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.90
Rot. Bonds3

About 6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole

6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole (PubChem CID 129100039) has the molecular formula C20H15F2N3O4S and a molecular weight of 431.42 g/mol. Its IUPAC name is 6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole.

Molecular Properties

Compound Name6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
PubChem CID129100039
Molecular FormulaC20H15F2N3O4S
Molecular Weight431.42 g/mol
Exact Mass431.08
IUPAC Name6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
SMILESCCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc3c(cc2n1C)OC(F)(F)O3
InChIInChI=1S/C20H15F2N3O4S/c1-3-30(26,27)17-8-11-6-4-5-7-12(11)23-18(17)19-24-13-9-15-16(10-14(13)25(19)2)29-20(21,22)28-15/h4-10H,3H2,1-2H3
InChIKeyPTKNDIFRQTVYLQ-UHFFFAOYSA-N
XLogP3.90
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole?
The IUPAC name of 6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole (CID 129100039) is 6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole.
What is the SMILES notation for 6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole?
The canonical SMILES for 6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole is CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc3c(cc2n1C)OC(F)(F)O3.
What is the InChIKey of 6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole?
The InChIKey is PTKNDIFRQTVYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O4S/c1-3-30(26,27)17-8-11-6-4-5-7-12(11)23-18(17)19-24-13-9-15-16(10-14(13)25(19)2)29-20(21,22)28-15/h4-10H,3H2,1-2H3.
What are the key properties of 6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole?
6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole has a molecular weight of 431.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole is sourced from PubChem (CID 129100039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).