1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone

C25H32N2O6S2 — CID 166525751

IUPAC1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CN(Cc1ccc(OCC3CCN(S(C)(=O)=O)CC3)c(S(C)(=O)=O)c1)C2
InChIInChI=1S/C25H32N2O6S2/c1-18(28)21-5-6-22-15-26(16-23(22)13-21)14-20-4-7-24(25(12-20)34(2,29)30)33-17-19-8-10-27(11-9-19)35(3,31)32/h4-7,12-13,19H,8-11,14-17H2,1-3H3
InChIKeyUZQHCLIDLGIGGZ-UHFFFAOYSA-N
MW520.67 g/mol
LogP2.86
Rot. Bonds8

About 1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone

1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone (PubChem CID 166525751) has the molecular formula C25H32N2O6S2 and a molecular weight of 520.67 g/mol. Its IUPAC name is 1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
PubChem CID166525751
Molecular FormulaC25H32N2O6S2
Molecular Weight520.67 g/mol
Exact Mass520.17
IUPAC Name1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CN(Cc1ccc(OCC3CCN(S(C)(=O)=O)CC3)c(S(C)(=O)=O)c1)C2
InChIInChI=1S/C25H32N2O6S2/c1-18(28)21-5-6-22-15-26(16-23(22)13-21)14-20-4-7-24(25(12-20)34(2,29)30)33-17-19-8-10-27(11-9-19)35(3,31)32/h4-7,12-13,19H,8-11,14-17H2,1-3H3
InChIKeyUZQHCLIDLGIGGZ-UHFFFAOYSA-N
XLogP2.86
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-Ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-5-(trifluoromethyl)-1,3-dihydroisoindole
CID 166850760
4-Fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
CID 166850818
[2-(2,2-Dimethylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 11554627
[2-(2-Methylpropoxy)-5-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 11662527
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone
CID 42624293
[2-(Cyclobutylmethoxy)-3-methylsulfonylphenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 68822069
1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone
CID 157402920
1-[3-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone
CID 161266370
1-[5-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]-2-methylphenyl]ethanone
CID 161980312
2-[[3-Butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
CID 163565650
2-[[3-Methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole-5-carbonitrile
CID 166525740
1-[4-[[4-(1,3-Dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone
CID 166525771

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone?
The IUPAC name of 1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone (CID 166525751) is 1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone?
The canonical SMILES for 1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone is CC(=O)c1ccc2c(c1)CN(Cc1ccc(OCC3CCN(S(C)(=O)=O)CC3)c(S(C)(=O)=O)c1)C2.
What is the InChIKey of 1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone?
The InChIKey is UZQHCLIDLGIGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S2/c1-18(28)21-5-6-22-15-26(16-23(22)13-21)14-20-4-7-24(25(12-20)34(2,29)30)33-17-19-8-10-27(11-9-19)35(3,31)32/h4-7,12-13,19H,8-11,14-17H2,1-3H3.
What are the key properties of 1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone?
1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone has a molecular weight of 520.67 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone is sourced from PubChem (CID 166525751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).