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

C24H30N2O4S — CID 166850750

IUPAC1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C24H30N2O4S/c1-18(27)26-11-9-19(10-12-26)17-30-23-8-7-20(13-24(23)31(2,28)29)14-25-15-21-5-3-4-6-22(21)16-25/h3-8,13,19H,9-12,14-17H2,1-2H3
InChIKeyXTCVJPCERZUFDQ-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.24
Rot. Bonds6

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

1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone (PubChem CID 166850750) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone
PubChem CID166850750
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C24H30N2O4S/c1-18(27)26-11-9-19(10-12-26)17-30-23-8-7-20(13-24(23)31(2,28)29)14-25-15-21-5-3-4-6-22(21)16-25/h3-8,13,19H,9-12,14-17H2,1-2H3
InChIKeyXTCVJPCERZUFDQ-UHFFFAOYSA-N
XLogP3.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde
CID 175476808
5-(1,3-dihydroisoindol-2-ylmethyl)-2-[(1-methylsulfonylpiperidin-4-yl)methoxy]benzonitrile
CID 168879376
tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 176892353
[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 168802508
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151944
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid
CID 135152201
ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate
CID 135152214
5-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-1-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyridin-2-one
CID 178067329
4-(1,3-dihydroisoindol-2-ylmethyl)-7-[(1-methylsulfonylpiperidin-4-yl)methoxy]-1,3-benzoxazole
CID 168879316
5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151933
1-[4-[(6-chloro-2-methyl-3-pyridinyl)oxymethyl]piperidin-1-yl]ethanone
CID 155790751
1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone
CID 88914507

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone (CID 166850750) is 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)CC1.
What is the InChIKey of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone?
The InChIKey is XTCVJPCERZUFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-18(27)26-11-9-19(10-12-26)17-30-23-8-7-20(13-24(23)31(2,28)29)14-25-15-21-5-3-4-6-22(21)16-25/h3-8,13,19H,9-12,14-17H2,1-2H3.
What are the key properties of 1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone?
1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone has a molecular weight of 442.58 g/mol, XLogP of 3.24, 6 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]piperidin-1-yl]ethanone is sourced from PubChem (CID 166850750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).