2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one

C22H21FN2O4S — CID 135151952

IUPAC2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one
SMILES[H]N=S(C)(=O)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1
InChIInChI=1S/C22H21FN2O4S/c1-30(24,27)20-6-2-15(3-7-20)13-29-22-14-28-19(9-21(22)26)12-25-10-16-4-5-18(23)8-17(16)11-25/h2-9,14,24H,10-13H2,1H3
InChIKeyNSPFQDYDONFNMN-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.91
Rot. Bonds6

About 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one

2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one (PubChem CID 135151952) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one
PubChem CID135151952
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one
SMILES[H]N=S(C)(=O)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1
InChIInChI=1S/C22H21FN2O4S/c1-30(24,27)20-6-2-15(3-7-20)13-29-22-14-28-19(9-21(22)26)12-25-10-16-4-5-18(23)8-17(16)11-25/h2-9,14,24H,10-13H2,1H3
InChIKeyNSPFQDYDONFNMN-UHFFFAOYSA-N
XLogP3.91
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one?
The IUPAC name of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one (CID 135151952) is 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one.
What is the SMILES notation for 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one?
The canonical SMILES for 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one is [H]N=S(C)(=O)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1.
What is the InChIKey of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one?
The InChIKey is NSPFQDYDONFNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-30(24,27)20-6-2-15(3-7-20)13-29-22-14-28-19(9-21(22)26)12-25-10-16-4-5-18(23)8-17(16)11-25/h2-9,14,24H,10-13H2,1H3.
What are the key properties of 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one?
2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one has a molecular weight of 428.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-[[4-(methylsulfonimidoyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 135151952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).