4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide

C22H28FN3O5S — CID 135151943

IUPAC4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)CC1
InChIInChI=1S/C22H28FN3O5S/c1-24(2)32(28,29)26-7-5-16(6-8-26)14-31-22-15-30-20(10-21(22)27)13-25-11-17-3-4-19(23)9-18(17)12-25/h3-4,9-10,15-16H,5-8,11-14H2,1-2H3
InChIKeyAZUMNMKMWNUIBA-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.19
Rot. Bonds7

About 4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide

4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 135151943) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide
PubChem CID135151943
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC Name4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)CC1
InChIInChI=1S/C22H28FN3O5S/c1-24(2)32(28,29)26-7-5-16(6-8-26)14-31-22-15-30-20(10-21(22)27)13-25-11-17-3-4-19(23)9-18(17)12-25/h3-4,9-10,15-16H,5-8,11-14H2,1-2H3
InChIKeyAZUMNMKMWNUIBA-UHFFFAOYSA-N
XLogP2.19
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide?
The IUPAC name of 4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide (CID 135151943) is 4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCC(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)CC1.
What is the InChIKey of 4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide?
The InChIKey is AZUMNMKMWNUIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c1-24(2)32(28,29)26-7-5-16(6-8-26)14-31-22-15-30-20(10-21(22)27)13-25-11-17-3-4-19(23)9-18(17)12-25/h3-4,9-10,15-16H,5-8,11-14H2,1-2H3.
What are the key properties of 4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide?
4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 465.55 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 135151943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).