2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione

C20H27N3O4S2 — CID 124868908

IUPAC2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
SMILESCS[C@@H]1CN(S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1N1CCCC1
InChIInChI=1S/C20H27N3O4S2/c1-28-18-14-22(13-17(18)21-9-4-5-10-21)29(26,27)12-6-11-23-19(24)15-7-2-3-8-16(15)20(23)25/h2-3,7-8,17-18H,4-6,9-14H2,1H3/t17-,18-/m1/s1
InChIKeyXTJIQSKEPABWEI-QZTJIDSGSA-N
MW437.59 g/mol
LogP1.51
Rot. Bonds7

About 2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione

2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione (PubChem CID 124868908) has the molecular formula C20H27N3O4S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
PubChem CID124868908
Molecular FormulaC20H27N3O4S2
Molecular Weight437.59 g/mol
Exact Mass437.14
IUPAC Name2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
SMILESCS[C@@H]1CN(S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1N1CCCC1
InChIInChI=1S/C20H27N3O4S2/c1-28-18-14-22(13-17(18)21-9-4-5-10-21)29(26,27)12-6-11-23-19(24)15-7-2-3-8-16(15)20(23)25/h2-3,7-8,17-18H,4-6,9-14H2,1H3/t17-,18-/m1/s1
InChIKeyXTJIQSKEPABWEI-QZTJIDSGSA-N
XLogP1.51
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-pyrrolidin-1-ylsulfonylethyl)isoindole-1,3-dione
CID 17422099
2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride
CID 120711835
2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione;hydrochloride
CID 120710926
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-tert-butylsulfonylpropyl)isoindole-1,3-dione
CID 163975331
1-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]piperidine-4-carboxamide
CID 110678594
[1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate
CID 175533409
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione (CID 124868908) is 2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione is CS[C@@H]1CN(S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1N1CCCC1.
What is the InChIKey of 2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione?
The InChIKey is XTJIQSKEPABWEI-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H27N3O4S2/c1-28-18-14-22(13-17(18)21-9-4-5-10-21)29(26,27)12-6-11-23-19(24)15-7-2-3-8-16(15)20(23)25/h2-3,7-8,17-18H,4-6,9-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of 2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione?
2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione has a molecular weight of 437.59 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 124868908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).