4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide

C22H22N2O5S — CID 135151983

IUPAC4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-23-30(26,27)20-8-6-16(7-9-20)14-29-22-15-28-19(10-21(22)25)13-24-11-17-4-2-3-5-18(17)12-24/h2-10,15,23H,11-14H2,1H3
InChIKeySOCAGPXXUOZIKH-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.64
Rot. Bonds7

About 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide

4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide (PubChem CID 135151983) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
PubChem CID135151983
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-23-30(26,27)20-8-6-16(7-9-20)14-29-22-15-28-19(10-21(22)25)13-24-11-17-4-2-3-5-18(17)12-24/h2-10,15,23H,11-14H2,1H3
InChIKeySOCAGPXXUOZIKH-UHFFFAOYSA-N
XLogP2.64
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
CID 135152118
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
N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135151961
[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
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one
CID 135152136
methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
CID 7292989
4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide
CID 135152379
5-[(4-ethylsulfinylphenyl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
CID 175416855
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135152128
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151865

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide (CID 135151983) is 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1.
What is the InChIKey of 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide?
The InChIKey is SOCAGPXXUOZIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-23-30(26,27)20-8-6-16(7-9-20)14-29-22-15-28-19(10-21(22)25)13-24-11-17-4-2-3-5-18(17)12-24/h2-10,15,23H,11-14H2,1H3.
What are the key properties of 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide?
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide has a molecular weight of 426.49 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 135151983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).