3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H37ClN2O4S — CID 164985781

IUPAC3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(CC(=O)CCCCCCCCCSc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl
InChIInChI=1S/C31H37ClN2O4S/c1-21-10-11-22(18-27(21)32)17-24(35)9-7-5-3-2-4-6-8-16-39-25-12-13-26-23(19-25)20-34(31(26)38)28-14-15-29(36)33-30(28)37/h10-13,18-19,28H,2-9,14-17,20H2,1H3,(H,33,36,37)
InChIKeyGDHAJZAQOPGNIQ-UHFFFAOYSA-N
MW569.17 g/mol
LogP6.43
Rot. Bonds14

About 3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164985781) has the molecular formula C31H37ClN2O4S and a molecular weight of 569.17 g/mol. Its IUPAC name is 3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID164985781
Molecular FormulaC31H37ClN2O4S
Molecular Weight569.17 g/mol
Exact Mass568.22
IUPAC Name3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(CC(=O)CCCCCCCCCSc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl
InChIInChI=1S/C31H37ClN2O4S/c1-21-10-11-22(18-27(21)32)17-24(35)9-7-5-3-2-4-6-8-16-39-25-12-13-26-23(19-25)20-34(31(26)38)28-14-15-29(36)33-30(28)37/h10-13,18-19,28H,2-9,14-17,20H2,1H3,(H,33,36,37)
InChIKeyGDHAJZAQOPGNIQ-UHFFFAOYSA-N
XLogP6.43
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.17
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]ethyl]urea
CID 155665320
3-[6-[4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159828659
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
2-(3-chloro-4-methylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118646974
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
3-[3-[6-(3-chloro-4-methylphenyl)-3-oxohexyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione;3-[3-[4-(4,5-dimethylpyrimidin-2-yl)-3-oxobutyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 167616967
3-[3-oxo-6-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176616040
1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
CID 135326104
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
CID 157340560
tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate
CID 176938730

Frequently Asked Questions

What is the IUPAC name of 3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164985781) is 3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc(CC(=O)CCCCCCCCCSc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl.
What is the InChIKey of 3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GDHAJZAQOPGNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O4S/c1-21-10-11-22(18-27(21)32)17-24(35)9-7-5-3-2-4-6-8-16-39-25-12-13-26-23(19-25)20-34(31(26)38)28-14-15-29(36)33-30(28)37/h10-13,18-19,28H,2-9,14-17,20H2,1H3,(H,33,36,37).
What are the key properties of 3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 569.17 g/mol, XLogP of 6.43, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164985781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).