2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione

C24H21N3O4S — CID 647077

IUPAC2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H21N3O4S/c28-23-21-8-4-5-9-22(21)24(29)27(23)19-10-12-20(13-11-19)32(30,31)26-16-14-25(15-17-26)18-6-2-1-3-7-18/h1-13H,14-17H2
InChIKeyKTXKZCCZSRAHIW-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.00
Rot. Bonds4

About 2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione

2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione (PubChem CID 647077) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione
PubChem CID647077
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H21N3O4S/c28-23-21-8-4-5-9-22(21)24(29)27(23)19-10-12-20(13-11-19)32(30,31)26-16-14-25(15-17-26)18-6-2-1-3-7-18/h1-13H,14-17H2
InChIKeyKTXKZCCZSRAHIW-UHFFFAOYSA-N
XLogP3.00
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-benzenesulfonamide
CID 3586494
5-[[4-(4-Acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one
CID 20969430
2-[4-(4-phenylpiperazin-1-yl)butyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 600461
2-[3-(4-Phenyl-piperazin-1-yl)-propyl]-isoindole-1,3-dione
CID 6424809
2-[2-(4-Phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 8597984
2-[6-(4-Phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione
CID 164610562
2-(2-methoxyethyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]-3-oxoisoindoline-4-carboxamide
CID 6619553
N-benzyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2315073
3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2438347
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2531485
2-(2-methoxyethyl)-3-oxo-N-[4-(piperidin-1-ylsulfonyl)phenyl]isoindoline-4-carboxamide
CID 3245754
N-[4-[[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide
CID 3249350

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione (CID 647077) is 2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione?
The InChIKey is KTXKZCCZSRAHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c28-23-21-8-4-5-9-22(21)24(29)27(23)19-10-12-20(13-11-19)32(30,31)26-16-14-25(15-17-26)18-6-2-1-3-7-18/h1-13H,14-17H2.
What are the key properties of 2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione?
2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione has a molecular weight of 447.52 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 647077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).