[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide

C18H14F4N2O5S2 — CID 140735741

IUPAC[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
SMILESN#Cc1cc(F)cc(Oc2ccc(S(=O)(=CS(N)(=O)=O)CF)c3c2CC(F)(F)[C@H]3O)c1
InChIInChI=1S/C18H14F4N2O5S2/c19-8-30(26,9-31(24,27)28)15-2-1-14(13-6-18(21,22)17(25)16(13)15)29-12-4-10(7-23)3-11(20)5-12/h1-5,9,17,25H,6,8H2,(H2,24,27,28)/t17-,30?/m0/s1
InChIKeyFMVDUNLRQCXWKG-ZRYJOUNDSA-N
MW478.45 g/mol
LogP2.33
Rot. Bonds5

About [[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide

[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide (PubChem CID 140735741) has the molecular formula C18H14F4N2O5S2 and a molecular weight of 478.45 g/mol. Its IUPAC name is [[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide.

Molecular Properties

Compound Name[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
PubChem CID140735741
Molecular FormulaC18H14F4N2O5S2
Molecular Weight478.45 g/mol
Exact Mass478.03
IUPAC Name[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
SMILESN#Cc1cc(F)cc(Oc2ccc(S(=O)(=CS(N)(=O)=O)CF)c3c2CC(F)(F)[C@H]3O)c1
InChIInChI=1S/C18H14F4N2O5S2/c19-8-30(26,9-31(24,27)28)15-2-1-14(13-6-18(21,22)17(25)16(13)15)29-12-4-10(7-23)3-11(20)5-12/h1-5,9,17,25H,6,8H2,(H2,24,27,28)/t17-,30?/m0/s1
InChIKeyFMVDUNLRQCXWKG-ZRYJOUNDSA-N
XLogP2.33
TPSA130.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
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
[[(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-[[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
1-[(1S)-4-(3-cyano-5-fluorophenoxy)-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-yl]-2-methylpropane-2-sulfinamide
CID 140735730
(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 130289670
[(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 134519100
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
CID 156588551
CID 156588551

Frequently Asked Questions

What is the IUPAC name of [[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide?
The IUPAC name of [[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide (CID 140735741) is [[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide.
What is the SMILES notation for [[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide?
The canonical SMILES for [[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide is N#Cc1cc(F)cc(Oc2ccc(S(=O)(=CS(N)(=O)=O)CF)c3c2CC(F)(F)[C@H]3O)c1.
What is the InChIKey of [[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide?
The InChIKey is FMVDUNLRQCXWKG-ZRYJOUNDSA-N. The full InChI is InChI=1S/C18H14F4N2O5S2/c19-8-30(26,9-31(24,27)28)15-2-1-14(13-6-18(21,22)17(25)16(13)15)29-12-4-10(7-23)3-11(20)5-12/h1-5,9,17,25H,6,8H2,(H2,24,27,28)/t17-,30?/m0/s1.
What are the key properties of [[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide?
[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide has a molecular weight of 478.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide is sourced from PubChem (CID 140735741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).