[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane

C24H26N2O4S2 — CID 168802508

IUPAC[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C24H26N2O4S2/c1-31(25,27)22-10-7-18(8-11-22)17-30-23-12-9-19(13-24(23)32(2,28)29)14-26-15-20-5-3-4-6-21(20)16-26/h3-13,25H,14-17H2,1-2H3
InChIKeyWSCUGDLQFNLVNH-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.22
Rot. Bonds7

About [4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane

[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 168802508) has the molecular formula C24H26N2O4S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is [4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID168802508
Molecular FormulaC24H26N2O4S2
Molecular Weight470.62 g/mol
Exact Mass470.13
IUPAC Name[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C24H26N2O4S2/c1-31(25,27)22-10-7-18(8-11-22)17-30-23-12-9-19(13-24(23)32(2,28)29)14-26-15-20-5-3-4-6-21(20)16-26/h3-13,25H,14-17H2,1-2H3
InChIKeyWSCUGDLQFNLVNH-UHFFFAOYSA-N
XLogP4.22
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane with MolForge

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Related Compounds

4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde
CID 175476808
1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone
CID 166850750
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
CID 135152118
1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone
CID 166850819
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
CID 135151983
4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide
CID 168879327
4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenoxy]methyl]-N,N-dimethylbenzamide
CID 168879371
3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde
CID 176590123
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one
CID 135151873
[4-[(4-methoxyphenyl)methoxy]-3-methylsulfonylphenyl]methanol
CID 142526629
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151953

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane (CID 168802508) is [4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(COc2ccc(CN3Cc4ccccc4C3)cc2S(C)(=O)=O)cc1.
What is the InChIKey of [4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is WSCUGDLQFNLVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S2/c1-31(25,27)22-10-7-18(8-11-22)17-30-23-12-9-19(13-24(23)32(2,28)29)14-26-15-20-5-3-4-6-21(20)16-26/h3-13,25H,14-17H2,1-2H3.
What are the key properties of [4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane?
[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 470.62 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 168802508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).