5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile

C18H12F2N2O4S — CID 139494131

IUPAC5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
SMILESCS(=O)(=O)c1ccc(Oc2cc(C#N)cc(C#N)c2)c2c1[C@@H](O)C(F)(F)C2
InChIInChI=1S/C18H12F2N2O4S/c1-27(24,25)15-3-2-14(13-7-18(19,20)17(23)16(13)15)26-12-5-10(8-21)4-11(6-12)9-22/h2-6,17,23H,7H2,1H3/t17-/m1/s1
InChIKeySLCPFHPQRVMKSY-QGZVFWFLSA-N
MW390.37 g/mol
LogP2.85
Rot. Bonds3

About 5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile

5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile (PubChem CID 139494131) has the molecular formula C18H12F2N2O4S and a molecular weight of 390.37 g/mol. Its IUPAC name is 5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
PubChem CID139494131
Molecular FormulaC18H12F2N2O4S
Molecular Weight390.37 g/mol
Exact Mass390.05
IUPAC Name5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
SMILESCS(=O)(=O)c1ccc(Oc2cc(C#N)cc(C#N)c2)c2c1[C@@H](O)C(F)(F)C2
InChIInChI=1S/C18H12F2N2O4S/c1-27(24,25)15-3-2-14(13-7-18(19,20)17(23)16(13)15)26-12-5-10(8-21)4-11(6-12)9-22/h2-6,17,23H,7H2,1H3/t17-/m1/s1
InChIKeySLCPFHPQRVMKSY-QGZVFWFLSA-N
XLogP2.85
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
CID 140735741
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
1-[(1S)-4-(3-cyano-5-fluorophenoxy)-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-yl]-2-methylpropane-2-sulfinamide
CID 140735730
4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 138638033
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
CID 134254599
3-[[(1S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 145281015
4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
CID 123735158
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile (CID 139494131) is 5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile is CS(=O)(=O)c1ccc(Oc2cc(C#N)cc(C#N)c2)c2c1[C@@H](O)C(F)(F)C2.
What is the InChIKey of 5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile?
The InChIKey is SLCPFHPQRVMKSY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H12F2N2O4S/c1-27(24,25)15-3-2-14(13-7-18(19,20)17(23)16(13)15)26-12-5-10(8-21)4-11(6-12)9-22/h2-6,17,23H,7H2,1H3/t17-/m1/s1.
What are the key properties of 5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile?
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile has a molecular weight of 390.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139494131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).