4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C24H23NO6S — CID 157173476

IUPAC4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)CCc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)cc1
InChIInChI=1S/C24H23NO6S/c1-32(30,31)19-7-4-16(5-8-19)22(27)11-3-15-2-9-20-17(12-15)14-25(24(20)29)21-10-6-18(26)13-23(21)28/h2,4-5,7-9,12,21H,3,6,10-11,13-14H2,1H3
InChIKeyANSXTRWXEOMRFH-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.55
Rot. Bonds6

About 4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 157173476) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID157173476
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Name4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)CCc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)cc1
InChIInChI=1S/C24H23NO6S/c1-32(30,31)19-7-4-16(5-8-19)22(27)11-3-15-2-9-20-17(12-15)14-25(24(20)29)21-10-6-18(26)13-23(21)28/h2,4-5,7-9,12,21H,3,6,10-11,13-14H2,1H3
InChIKeyANSXTRWXEOMRFH-UHFFFAOYSA-N
XLogP2.55
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58079373
4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157163925
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-methylsulfonylbenzamide
CID 44538015
2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione
CID 157494391
N-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-propan-2-yl-2-pyridinyl)acetamide
CID 157339090
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfonylphenyl)acetamide
CID 175954644
3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158519993
4-[3-[5-(3-chloro-4-methylphenyl)-3-oxopentyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]cyclohexane-1,3-dione
CID 157060395
2-(2,6-dioxopiperidin-3-yl)-5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]isoindole-1,3-dione
CID 146914502
2-(2,4-dioxocyclohexyl)-N-[(1R)-1-(2-fluorophenyl)propyl]-1-oxo-3H-isoindole-5-carboxamide
CID 158268472
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one
CID 148524226
3-[3-oxo-6-(3-oxo-4-piperidin-4-ylbutyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157417457

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 157173476) is 4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is CS(=O)(=O)c1ccc(C(=O)CCc2ccc3c(c2)CN(C2CCC(=O)CC2=O)C3=O)cc1.
What is the InChIKey of 4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is ANSXTRWXEOMRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-32(30,31)19-7-4-16(5-8-19)22(27)11-3-15-2-9-20-17(12-15)14-25(24(20)29)21-10-6-18(26)13-23(21)28/h2,4-5,7-9,12,21H,3,6,10-11,13-14H2,1H3.
What are the key properties of 4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 453.52 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 157173476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).