2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione

C18H21N3O5S — CID 110346889

IUPAC2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione
SMILESO=C(C1CC1)N1CCN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C18H21N3O5S/c22-16(13-5-6-13)19-7-9-20(10-8-19)27(25,26)12-11-21-17(23)14-3-1-2-4-15(14)18(21)24/h1-4,13H,5-12H2
InChIKeyZCNHDGAYAXIBRW-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.17
Rot. Bonds5

About 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione

2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione (PubChem CID 110346889) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione
PubChem CID110346889
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione
SMILESO=C(C1CC1)N1CCN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C18H21N3O5S/c22-16(13-5-6-13)19-7-9-20(10-8-19)27(25,26)12-11-21-17(23)14-3-1-2-4-15(14)18(21)24/h1-4,13H,5-12H2
InChIKeyZCNHDGAYAXIBRW-UHFFFAOYSA-N
XLogP0.17
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]piperidine-4-carboxamide
CID 110678594
2-(2-pyrrolidin-1-ylsulfonylethyl)isoindole-1,3-dione
CID 17422099
2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione
CID 16811268
2-[2-(3-methylpiperidin-1-yl)sulfonylethyl]isoindole-1,3-dione
CID 16811271
[1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate
CID 175533409
2-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 118735748
2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 9319960
2-[4-(piperidine-1-carbonyl)cyclohexyl]isoindole-1,3-dione
CID 1122069
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 28564423
2-[2-[(2-methyl-1,3-oxazolidin-3-yl)sulfonyl]ethyl]isoindole-1,3-dione
CID 110740221
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione (CID 110346889) is 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione is O=C(C1CC1)N1CCN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione?
The InChIKey is ZCNHDGAYAXIBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c22-16(13-5-6-13)19-7-9-20(10-8-19)27(25,26)12-11-21-17(23)14-3-1-2-4-15(14)18(21)24/h1-4,13H,5-12H2.
What are the key properties of 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione?
2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione has a molecular weight of 391.45 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione is sourced from PubChem (CID 110346889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).