3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one

C25H22F2N2O4S — CID 169262665

IUPAC3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
SMILESCN=S(C)(=O)Cc1cccc(Cc2c(C)c3ccc(Oc4ncccc4F)cc3oc2=O)c1F
InChIInChI=1S/C25H22F2N2O4S/c1-15-19-10-9-18(32-24-21(26)8-5-11-29-24)13-22(19)33-25(30)20(15)12-16-6-4-7-17(23(16)27)14-34(3,31)28-2/h4-11,13H,12,14H2,1-3H3
InChIKeyNPBPSLOYUIRBPM-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.39
Rot. Bonds6

About 3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one

3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one (PubChem CID 169262665) has the molecular formula C25H22F2N2O4S and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
PubChem CID169262665
Molecular FormulaC25H22F2N2O4S
Molecular Weight484.52 g/mol
Exact Mass484.13
IUPAC Name3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
SMILESCN=S(C)(=O)Cc1cccc(Cc2c(C)c3ccc(Oc4ncccc4F)cc3oc2=O)c1F
InChIInChI=1S/C25H22F2N2O4S/c1-15-19-10-9-18(32-24-21(26)8-5-11-29-24)13-22(19)33-25(30)20(15)12-16-6-4-7-17(23(16)27)14-34(3,31)28-2/h4-11,13H,12,14H2,1-3H3
InChIKeyNPBPSLOYUIRBPM-UHFFFAOYSA-N
XLogP5.39
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614
CID 87181285
CID 87181285
3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 169262667
4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one
CID 172566128
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
CID 171506962
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-[(5-fluoro-1,3-thiazol-4-yl)oxy]-4-methylchromen-2-one
CID 178170919
3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 166904519
3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine
CID 178170868
ethane;2-[3-[[2-fluoro-3-(sulfinamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
CID 143523054

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one?
The IUPAC name of 3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one (CID 169262665) is 3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one?
The canonical SMILES for 3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one is CN=S(C)(=O)Cc1cccc(Cc2c(C)c3ccc(Oc4ncccc4F)cc3oc2=O)c1F.
What is the InChIKey of 3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one?
The InChIKey is NPBPSLOYUIRBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4S/c1-15-19-10-9-18(32-24-21(26)8-5-11-29-24)13-22(19)33-25(30)20(15)12-16-6-4-7-17(23(16)27)14-34(3,31)28-2/h4-11,13H,12,14H2,1-3H3.
What are the key properties of 3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one?
3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one has a molecular weight of 484.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one is sourced from PubChem (CID 169262665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).