2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione

C18H25N3O4S — CID 120710927

IUPAC2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
SMILESCC(N)C1CCCN(S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C18H25N3O4S/c1-13(19)14-6-4-9-20(12-14)26(24,25)11-5-10-21-17(22)15-7-2-3-8-16(15)18(21)23/h2-3,7-8,13-14H,4-6,9-12,19H2,1H3
InChIKeyPJLKYJJFIXOFTD-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.06
Rot. Bonds6

About 2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione

2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione (PubChem CID 120710927) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
PubChem CID120710927
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
SMILESCC(N)C1CCCN(S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C18H25N3O4S/c1-13(19)14-6-4-9-20(12-14)26(24,25)11-5-10-21-17(22)15-7-2-3-8-16(15)18(21)23/h2-3,7-8,13-14H,4-6,9-12,19H2,1H3
InChIKeyPJLKYJJFIXOFTD-UHFFFAOYSA-N
XLogP1.06
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione;hydrochloride
CID 120710926
2-[3-[3-(methylamino)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
CID 120715473
2-[2-(3-methylpiperidin-1-yl)sulfonylethyl]isoindole-1,3-dione
CID 16811271
2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride
CID 120711835
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
2-[3-[(2R)-2-methylmorpholin-4-yl]sulfonylpropyl]isoindole-1,3-dione
CID 97307678
2-(2-pyrrolidin-1-ylsulfonylethyl)isoindole-1,3-dione
CID 17422099
1-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984251
(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124690297
2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
CID 124868908
1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)ethanamine;hydrochloride
CID 119984364
[1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate
CID 175533409

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione (CID 120710927) is 2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione is CC(N)C1CCCN(S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione?
The InChIKey is PJLKYJJFIXOFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-13(19)14-6-4-9-20(12-14)26(24,25)11-5-10-21-17(22)15-7-2-3-8-16(15)18(21)23/h2-3,7-8,13-14H,4-6,9-12,19H2,1H3.
What are the key properties of 2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione?
2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione has a molecular weight of 379.48 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 120710927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).