2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione

C18H17N3O4S — CID 2060118

IUPAC2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C18H17N3O4S/c22-17-15-3-1-2-4-16(15)18(23)21(17)13-5-7-14(8-6-13)26(24,25)20-11-9-19-10-12-20/h1-8,19H,9-12H2
InChIKeyGRBGMYHLGSAENM-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.08
Rot. Bonds3

About 2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione

2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione (PubChem CID 2060118) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
PubChem CID2060118
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C18H17N3O4S/c22-17-15-3-1-2-4-16(15)18(23)21(17)13-5-7-14(8-6-13)26(24,25)20-11-9-19-10-12-20/h1-8,19H,9-12H2
InChIKeyGRBGMYHLGSAENM-UHFFFAOYSA-N
XLogP1.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.08
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-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051909
4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate
CID 2052107
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
4-(1,3-dioxoisoindol-2-yl)benzenesulfonyl bromide
CID 87384764
2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione
CID 71654095
2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
CID 20755596
2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
CID 4738898
2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione
CID 168517806
2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione
CID 130622966
4-piperazin-1-ylsulfonylbenzamide
CID 7131265

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione (CID 2060118) is 2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCNCC2)cc1.
What is the InChIKey of 2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione?
The InChIKey is GRBGMYHLGSAENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-17-15-3-1-2-4-16(15)18(23)21(17)13-5-7-14(8-6-13)26(24,25)20-11-9-19-10-12-20/h1-8,19H,9-12H2.
What are the key properties of 2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione?
2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione has a molecular weight of 371.42 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 2060118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).