2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione

C17H21N3O5S — CID 16811268

IUPAC2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione
SMILESCC(=O)N1CCN(S(=O)(=O)CCN2C(=O)c3ccc(C)cc3C2=O)CC1
InChIInChI=1S/C17H21N3O5S/c1-12-3-4-14-15(11-12)17(23)20(16(14)22)9-10-26(24,25)19-7-5-18(6-8-19)13(2)21/h3-4,11H,5-10H2,1-2H3
InChIKeyLSQUQXSLMHGUQQ-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.08
Rot. Bonds4

About 2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione

2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione (PubChem CID 16811268) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione
PubChem CID16811268
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione
SMILESCC(=O)N1CCN(S(=O)(=O)CCN2C(=O)c3ccc(C)cc3C2=O)CC1
InChIInChI=1S/C17H21N3O5S/c1-12-3-4-14-15(11-12)17(23)20(16(14)22)9-10-26(24,25)19-7-5-18(6-8-19)13(2)21/h3-4,11H,5-10H2,1-2H3
InChIKeyLSQUQXSLMHGUQQ-UHFFFAOYSA-N
XLogP0.08
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione (CID 16811268) is 2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione is CC(=O)N1CCN(S(=O)(=O)CCN2C(=O)c3ccc(C)cc3C2=O)CC1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione?
The InChIKey is LSQUQXSLMHGUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-12-3-4-14-15(11-12)17(23)20(16(14)22)9-10-26(24,25)19-7-5-18(6-8-19)13(2)21/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione?
2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione has a molecular weight of 379.44 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)sulfonylethyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 16811268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).