2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride

C18H24ClN3O4S — CID 120711835

IUPAC2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H23N3O4S.ClH/c22-17-15-4-1-2-5-16(15)18(23)21(17)9-3-11-26(24,25)20-10-8-13-6-7-14(12-20)19-13;/h1-2,4-5,13-14,19H,3,6-12H2;1H
InChIKeyMPASHGGMZILCFH-UHFFFAOYSA-N
MW413.93 g/mol
LogP1.25
Rot. Bonds5

About 2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride

2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride (PubChem CID 120711835) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride
PubChem CID120711835
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC Name2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H23N3O4S.ClH/c22-17-15-4-1-2-5-16(15)18(23)21(17)9-3-11-26(24,25)20-10-8-13-6-7-14(12-20)19-13;/h1-2,4-5,13-14,19H,3,6-12H2;1H
InChIKeyMPASHGGMZILCFH-UHFFFAOYSA-N
XLogP1.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride with MolForge

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Related Compounds

2-[3-[3-(methylamino)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
CID 120715473
2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione;hydrochloride
CID 120710926
2-[3-[(2R)-2-methylmorpholin-4-yl]sulfonylpropyl]isoindole-1,3-dione
CID 97307678
2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
CID 120710927
2-[2-(3-methylpiperidin-1-yl)sulfonylethyl]isoindole-1,3-dione
CID 16811271
2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione
CID 120712836
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
[1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate
CID 175533409
2-(2-pyrrolidin-1-ylsulfonylethyl)isoindole-1,3-dione
CID 17422099
2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
CID 124868908
3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989330
1-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]piperidine-4-carboxamide
CID 110678594

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride (CID 120711835) is 2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is MPASHGGMZILCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S.ClH/c22-17-15-4-1-2-5-16(15)18(23)21(17)9-3-11-26(24,25)20-10-8-13-6-7-14(12-20)19-13;/h1-2,4-5,13-14,19H,3,6-12H2;1H.
What are the key properties of 2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride?
2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 413.93 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 120711835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).