2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole

C22H17F5N4O3S — CID 166928885

IUPAC2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole
SMILESCCS(=O)c1c(-c2nc3cc4c(cc3n2C)OC(F)(F)C(F)(F)O4)nc(-c2ccc(F)cc2)n1C
InChIInChI=1S/C22H17F5N4O3S/c1-4-35(32)20-17(29-18(31(20)3)11-5-7-12(23)8-6-11)19-28-13-9-15-16(10-14(13)30(19)2)34-22(26,27)21(24,25)33-15/h5-10H,4H2,1-3H3
InChIKeyMDRICPXXLBVWFH-UHFFFAOYSA-N
MW512.46 g/mol
LogP4.86
Rot. Bonds4

About 2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole

2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole (PubChem CID 166928885) has the molecular formula C22H17F5N4O3S and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole
PubChem CID166928885
Molecular FormulaC22H17F5N4O3S
Molecular Weight512.46 g/mol
Exact Mass512.09
IUPAC Name2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole
SMILESCCS(=O)c1c(-c2nc3cc4c(cc3n2C)OC(F)(F)C(F)(F)O4)nc(-c2ccc(F)cc2)n1C
InChIInChI=1S/C22H17F5N4O3S/c1-4-35(32)20-17(29-18(31(20)3)11-5-7-12(23)8-6-11)19-28-13-9-15-16(10-14(13)30(19)2)34-22(26,27)21(24,25)33-15/h5-10H,4H2,1-3H3
InChIKeyMDRICPXXLBVWFH-UHFFFAOYSA-N
XLogP4.86
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfinylmethyl]aniline
CID 53641541
2,2-difluoro-6-[[2-(4-methylpiperazin-1-yl)phenyl]methylsulfinyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
CID 53645310
6,6,7,7-Tetrafluoro-3-(thiophen-2-ylmethyl)-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile
CID 54119890
N,N-dimethyl-2-[(6,6,7-trifluoro-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanylmethyl]aniline
CID 54204383
N-[5-[[6-(difluoromethoxy)-1-methylbenzimidazol-2-yl]sulfonylmethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 57952016
N-[5-[[6-(difluoromethoxy)-1-methylbenzimidazol-2-yl]sulfinylmethyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 57952030
2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
CID 88655235
6-(3-Ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
CID 129100039
5,6-Dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole
CID 141085641
4-(3,4-Difluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole
CID 141185167
6-[4-(Ethylsulfonylmethyl)-2-azabicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaen-3-yl]-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
CID 145301717
6-[5-Ethylsulfonyl-1-methyl-4-(6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazol-2-yl)imidazol-2-yl]pyridin-3-amine
CID 162428084

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole?
The IUPAC name of 2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole (CID 166928885) is 2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole.
What is the SMILES notation for 2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole?
The canonical SMILES for 2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole is CCS(=O)c1c(-c2nc3cc4c(cc3n2C)OC(F)(F)C(F)(F)O4)nc(-c2ccc(F)cc2)n1C.
What is the InChIKey of 2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole?
The InChIKey is MDRICPXXLBVWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4O3S/c1-4-35(32)20-17(29-18(31(20)3)11-5-7-12(23)8-6-11)19-28-13-9-15-16(10-14(13)30(19)2)34-22(26,27)21(24,25)33-15/h5-10H,4H2,1-3H3.
What are the key properties of 2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole?
2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole has a molecular weight of 512.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole is sourced from PubChem (CID 166928885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).