2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one

C23H24N2O4S — CID 135152118

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
SMILES[H]N=S(=O)(CC)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1
InChIInChI=1S/C23H24N2O4S/c1-2-30(24,27)21-9-7-17(8-10-21)15-29-23-16-28-20(11-22(23)26)14-25-12-18-5-3-4-6-19(18)13-25/h3-11,16,24H,2,12-15H2,1H3
InChIKeyWGWILIXHJLIOAV-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.16
Rot. Bonds7

About 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one (PubChem CID 135152118) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
PubChem CID135152118
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
SMILES[H]N=S(=O)(CC)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1
InChIInChI=1S/C23H24N2O4S/c1-2-30(24,27)21-9-7-17(8-10-21)15-29-23-16-28-20(11-22(23)26)14-25-12-18-5-3-4-6-19(18)13-25/h3-11,16,24H,2,12-15H2,1H3
InChIKeyWGWILIXHJLIOAV-UHFFFAOYSA-N
XLogP4.16
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
CID 135151983
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one
CID 135151873
5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151953
[4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one
CID 160684042
N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135151961
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one
CID 135152136
5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
CID 175416855
methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
CID 7292989
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151865
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide
CID 135152379

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one (CID 135152118) is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one is [H]N=S(=O)(CC)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one?
The InChIKey is WGWILIXHJLIOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-2-30(24,27)21-9-7-17(8-10-21)15-29-23-16-28-20(11-22(23)26)14-25-12-18-5-3-4-6-19(18)13-25/h3-11,16,24H,2,12-15H2,1H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one?
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one has a molecular weight of 424.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 135152118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).