1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole

C16H22N2O5S2 — CID 568343

IUPAC1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole
SMILESO=C1c2ccccc2C(=O)N1CCCCCNCCCSS(=O)(=O)O
InChIInChI=1S/C16H22N2O5S2/c19-15-13-7-2-3-8-14(13)16(20)18(15)11-5-1-4-9-17-10-6-12-24-25(21,22)23/h2-3,7-8,17H,1,4-6,9-12H2,(H,21,22,23)
InChIKeyQVFJIUKVNYIGEJ-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.97
Rot. Bonds11

About 1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole

1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole (PubChem CID 568343) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole.

Molecular Properties

Compound Name1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole
PubChem CID568343
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Name1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole
SMILESO=C1c2ccccc2C(=O)N1CCCCCNCCCSS(=O)(=O)O
InChIInChI=1S/C16H22N2O5S2/c19-15-13-7-2-3-8-14(13)16(20)18(15)11-5-1-4-9-17-10-6-12-24-25(21,22)23/h2-3,7-8,17H,1,4-6,9-12H2,(H,21,22,23)
InChIKeyQVFJIUKVNYIGEJ-UHFFFAOYSA-N
XLogP1.97
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
2-[4-(aminomethylamino)butyl]isoindole-1,3-dione
CID 70994742
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
2-[3-[4-(3-aminopropylamino)butylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 25198956
2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
CID 25198963
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione
CID 3090844
6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
CID 108889388
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
1,3-dioxo-2-[4-(2-sulfosulfanylethylamino)butyl]-3a,4,5,6,7,7a-hexahydroisoindole
CID 616945

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole?
The IUPAC name of 1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole (CID 568343) is 1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole.
What is the SMILES notation for 1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole?
The canonical SMILES for 1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole is O=C1c2ccccc2C(=O)N1CCCCCNCCCSS(=O)(=O)O.
What is the InChIKey of 1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole?
The InChIKey is QVFJIUKVNYIGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c19-15-13-7-2-3-8-14(13)16(20)18(15)11-5-1-4-9-17-10-6-12-24-25(21,22)23/h2-3,7-8,17H,1,4-6,9-12H2,(H,21,22,23).
What are the key properties of 1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole?
1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole has a molecular weight of 386.50 g/mol, XLogP of 1.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole is sourced from PubChem (CID 568343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).