3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

C19H16F3NO4S — CID 164715202

IUPAC3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
SMILESCC(C)S(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIInChI=1S/C19H16F3NO4S/c1-10(2)28(25,26)16-4-3-15(14-8-19(21,22)18(24)17(14)16)27-13-6-11(9-23)5-12(20)7-13/h3-7,10,18,24H,8H2,1-2H3/t18-/m0/s1
InChIKeyMKGDEZFPROHFHR-SFHVURJKSA-N
MW411.40 g/mol
LogP3.90
Rot. Bonds4

About 3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile (PubChem CID 164715202) has the molecular formula C19H16F3NO4S and a molecular weight of 411.40 g/mol. Its IUPAC name is 3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
PubChem CID164715202
Molecular FormulaC19H16F3NO4S
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC Name3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
SMILESCC(C)S(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIInChI=1S/C19H16F3NO4S/c1-10(2)28(25,26)16-4-3-15(14-8-19(21,22)18(24)17(14)16)27-13-6-11(9-23)5-12(20)7-13/h3-7,10,18,24H,8H2,1-2H3/t18-/m0/s1
InChIKeyMKGDEZFPROHFHR-SFHVURJKSA-N
XLogP3.90
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
CID 140735741
3-[[2,2-difluoro-1-hydroxy-7-(2-hydroxyethylsulfanyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138637658
3-[[2,2-difluoro-1-hydroxy-7-[1-(hydroxymethyl)cyclopropyl]-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254675
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
3-[[2,2-difluoro-1-hydroxy-7-(1,2-thiazol-5-yl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254723
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-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488
CID 156588551
CID 156588551
1-[(1S)-4-(3-cyano-5-fluorophenoxy)-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-yl]-2-methylpropane-2-sulfinamide
CID 140735730
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
3-[[(1S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 145281015

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile (CID 164715202) is 3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile is CC(C)S(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2.
What is the InChIKey of 3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is MKGDEZFPROHFHR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16F3NO4S/c1-10(2)28(25,26)16-4-3-15(14-8-19(21,22)18(24)17(14)16)27-13-6-11(9-23)5-12(20)7-13/h3-7,10,18,24H,8H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 411.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 164715202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).