3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

C20H16F2N2O4S — CID 170565153

IUPAC3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
SMILESCC1(C)CN1S(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)C(F)C2
InChIInChI=1S/C20H16F2N2O4S/c1-20(2)10-24(20)29(26,27)17-4-3-16(14-8-15(22)19(25)18(14)17)28-13-6-11(9-23)5-12(21)7-13/h3-7,15H,8,10H2,1-2H3
InChIKeySMTIKWHPMSFYMZ-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.35
Rot. Bonds4

About 3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile (PubChem CID 170565153) has the molecular formula C20H16F2N2O4S and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
PubChem CID170565153
Molecular FormulaC20H16F2N2O4S
Molecular Weight418.42 g/mol
Exact Mass418.08
IUPAC Name3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
SMILESCC1(C)CN1S(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)C(F)C2
InChIInChI=1S/C20H16F2N2O4S/c1-20(2)10-24(20)29(26,27)17-4-3-16(14-8-15(22)19(25)18(14)17)28-13-6-11(9-23)5-12(21)7-13/h3-7,15H,8,10H2,1-2H3
InChIKeySMTIKWHPMSFYMZ-UHFFFAOYSA-N
XLogP3.35
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
CID 150845099
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-[[(1S)-2,2-difluoro-1-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile;3-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 161393268
3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 122506373
CID 156588551
CID 156588551
[[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide
CID 160604817
3-[[(1S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 145281015
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 102817773
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile (CID 170565153) is 3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile is CC1(C)CN1S(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)C(F)C2.
What is the InChIKey of 3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is SMTIKWHPMSFYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4S/c1-20(2)10-24(20)29(26,27)17-4-3-16(14-8-15(22)19(25)18(14)17)28-13-6-11(9-23)5-12(21)7-13/h3-7,15H,8,10H2,1-2H3.
What are the key properties of 3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 418.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 170565153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).