3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H27N3O5S — CID 150329418

IUPAC3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCCCCCCS(=O)(=O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H27N3O5S/c21-11-4-2-1-3-5-12-29(27,28)17-8-6-7-14-15(17)13-23(20(14)26)16-9-10-18(24)22-19(16)25/h6-8,16H,1-5,9-13,21H2,(H,22,24,25)
InChIKeyGPIKDWJVSWFLAU-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.13
Rot. Bonds9

About 3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 150329418) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID150329418
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCCCCCCS(=O)(=O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H27N3O5S/c21-11-4-2-1-3-5-12-29(27,28)17-8-6-7-14-15(17)13-23(20(14)26)16-9-10-18(24)22-19(16)25/h6-8,16H,1-5,9-13,21H2,(H,22,24,25)
InChIKeyGPIKDWJVSWFLAU-UHFFFAOYSA-N
XLogP1.13
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.13
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'}

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Related Compounds

3-[7-(2-aminoethylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151618379
3-[7-(aminomethylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 69327564
9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]nonanoic acid
CID 152570559
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate
CID 150838314
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701920
3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156735812
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 170701919
3-[7-(7-aminoheptylsulfinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150367002
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate
CID 151394845
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-[7-[2-[3-(2-aminoethoxy)propoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170396362
3-[7-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131999712

Frequently Asked Questions

What is the IUPAC name of 3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 150329418) is 3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCCCCCCCS(=O)(=O)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GPIKDWJVSWFLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c21-11-4-2-1-3-5-12-29(27,28)17-8-6-7-14-15(17)13-23(20(14)26)16-9-10-18(24)22-19(16)25/h6-8,16H,1-5,9-13,21H2,(H,22,24,25).
What are the key properties of 3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 421.52 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 150329418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).