9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid

C22H28N2O7S — CID 152570559

IUPAC9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid
SMILESO=C(O)CCCCCCCCS(=O)(=O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H28N2O7S/c25-19-12-11-17(21(28)23-19)24-14-16-15(22(24)29)8-7-9-18(16)32(30,31)13-6-4-2-1-3-5-10-20(26)27/h7-9,17H,1-6,10-14H2,(H,26,27)(H,23,25,28)
InChIKeyYRJUDSFROGSPDF-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.04
Rot. Bonds11

About 9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid

9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid (PubChem CID 152570559) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is 9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid.

Molecular Properties

Compound Name9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid
PubChem CID152570559
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid
SMILESO=C(O)CCCCCCCCS(=O)(=O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H28N2O7S/c25-19-12-11-17(21(28)23-19)24-14-16-15(22(24)29)8-7-9-18(16)32(30,31)13-6-4-2-1-3-5-10-20(26)27/h7-9,17H,1-6,10-14H2,(H,26,27)(H,23,25,28)
InChIKeyYRJUDSFROGSPDF-UHFFFAOYSA-N
XLogP2.04
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid with MolForge

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Related Compounds

3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150329418
3-[7-(2-aminoethylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151618379
10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyldecanoic acid
CID 151597791
13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid
CID 152564631
3-[7-(aminomethylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 69327564
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate
CID 150838314
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate
CID 151394845
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690

Frequently Asked Questions

What is the IUPAC name of 9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid?
The IUPAC name of 9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid (CID 152570559) is 9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid.
What is the SMILES notation for 9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid?
The canonical SMILES for 9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid is O=C(O)CCCCCCCCS(=O)(=O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid?
The InChIKey is YRJUDSFROGSPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c25-19-12-11-17(21(28)23-19)24-14-16-15(22(24)29)8-7-9-18(16)32(30,31)13-6-4-2-1-3-5-10-20(26)27/h7-9,17H,1-6,10-14H2,(H,26,27)(H,23,25,28).
What are the key properties of 9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid?
9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid has a molecular weight of 464.54 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid is sourced from PubChem (CID 152570559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).