4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde

C24H29NO4S — CID 175476808

IUPAC4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde
SMILESCS(=O)(=O)c1cc(CN2Cc3ccccc3C2)ccc1OCC1CCC(C=O)CC1
InChIInChI=1S/C24H29NO4S/c1-30(27,28)24-12-20(13-25-14-21-4-2-3-5-22(21)15-25)10-11-23(24)29-17-19-8-6-18(16-26)7-9-19/h2-5,10-12,16,18-19H,6-9,13-15,17H2,1H3
InChIKeyVEWIKOZTZIHGMF-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.99
Rot. Bonds7

About 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde

4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde (PubChem CID 175476808) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde
PubChem CID175476808
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde
SMILESCS(=O)(=O)c1cc(CN2Cc3ccccc3C2)ccc1OCC1CCC(C=O)CC1
InChIInChI=1S/C24H29NO4S/c1-30(27,28)24-12-20(13-25-14-21-4-2-3-5-22(21)15-25)10-11-23(24)29-17-19-8-6-18(16-26)7-9-19/h2-5,10-12,16,18-19H,6-9,13-15,17H2,1H3
InChIKeyVEWIKOZTZIHGMF-UHFFFAOYSA-N
XLogP3.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
CID 166850818
2-[[4-[(3-Fluoro-4-methylsulfonylphenyl)methoxy]-3-methylsulfonylphenyl]methyl]-1,3-dihydroisoindole
CID 167524974
Imino-methyl-[4-[[2-methylsulfonyl-4-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]phenoxy]methyl]phenyl]-oxo-lambda6-sulfane
CID 168802521
1-[2-methyl-5-[[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]phenyl]ethanone
CID 157402920
2-[[3-Butylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
CID 163565650
1-[2-[[3-Methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
CID 166525751
1-[4-[[4-(1,3-Dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanone
CID 166525771
1-[4-[[4-(1,3-Dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]ethanol
CID 166525824
2-[[3-Cyclopropylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
CID 166850625
1-[4-[[4-(1,3-Dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]piperidin-1-yl]ethanone
CID 166850750
2-[4-[[4-(1,3-Dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]propan-2-ol
CID 166850751
2-[[3-Ethylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
CID 166850772

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde (CID 175476808) is 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde is CS(=O)(=O)c1cc(CN2Cc3ccccc3C2)ccc1OCC1CCC(C=O)CC1.
What is the InChIKey of 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde?
The InChIKey is VEWIKOZTZIHGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-30(27,28)24-12-20(13-25-14-21-4-2-3-5-22(21)15-25)10-11-23(24)29-17-19-8-6-18(16-26)7-9-19/h2-5,10-12,16,18-19H,6-9,13-15,17H2,1H3.
What are the key properties of 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde?
4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde has a molecular weight of 427.57 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 175476808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).