1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone

C25H25NO4S — CID 166525771

IUPAC1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C25H25NO4S/c1-18(27)21-10-7-19(8-11-21)17-30-24-12-9-20(13-25(24)31(2,28)29)14-26-15-22-5-3-4-6-23(22)16-26/h3-13H,14-17H2,1-2H3
InChIKeyCNXPECMTQWMUQX-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.39
Rot. Bonds7

About 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone

1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone (PubChem CID 166525771) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone
PubChem CID166525771
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C25H25NO4S/c1-18(27)21-10-7-19(8-11-21)17-30-24-12-9-20(13-25(24)31(2,28)29)14-26-15-22-5-3-4-6-23(22)16-26/h3-13H,14-17H2,1-2H3
InChIKeyCNXPECMTQWMUQX-UHFFFAOYSA-N
XLogP4.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone (CID 166525771) is 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone is CC(=O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1.
What is the InChIKey of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone?
The InChIKey is CNXPECMTQWMUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-18(27)21-10-7-19(8-11-21)17-30-24-12-9-20(13-25(24)31(2,28)29)14-26-15-22-5-3-4-6-23(22)16-26/h3-13H,14-17H2,1-2H3.
What are the key properties of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone?
1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone has a molecular weight of 435.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone is sourced from PubChem (CID 166525771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).