4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate

C25H20N3O6S- — CID 2052107

IUPAC4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate
SMILESO=C([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIInChI=1S/C25H21N3O6S/c29-23-21-3-1-2-4-22(21)24(30)28(23)19-9-11-20(12-10-19)35(33,34)27-15-13-26(14-16-27)18-7-5-17(6-8-18)25(31)32/h1-12H,13-16H2,(H,31,32)/p-1
InChIKeyVEWFOCYRVVBVQQ-UHFFFAOYSA-M
MW490.52 g/mol
LogP1.36
Rot. Bonds5

About 4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate

4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate (PubChem CID 2052107) has the molecular formula C25H20N3O6S- and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Name4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate
PubChem CID2052107
Molecular FormulaC25H20N3O6S-
Molecular Weight490.52 g/mol
Exact Mass490.11
IUPAC Name4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate
SMILESO=C([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIInChI=1S/C25H21N3O6S/c29-23-21-3-1-2-4-22(21)24(30)28(23)19-9-11-20(12-10-19)35(33,34)27-15-13-26(14-16-27)18-7-5-17(6-8-18)25(31)32/h1-12H,13-16H2,(H,31,32)/p-1
InChIKeyVEWFOCYRVVBVQQ-UHFFFAOYSA-M
XLogP1.36
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
CID 2060118
2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518953
cyclopropyl-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methanone
CID 110412122
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 2369448
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167
4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate
CID 2123695
2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione
CID 168517457
2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
CID 20755596
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-phenylpiperazine
CID 1166947
[4-(benzenesulfonyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 70703458

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate?
The IUPAC name of 4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate (CID 2052107) is 4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate.
What is the SMILES notation for 4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate?
The canonical SMILES for 4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate is O=C([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate?
The InChIKey is VEWFOCYRVVBVQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21N3O6S/c29-23-21-3-1-2-4-22(21)24(30)28(23)19-9-11-20(12-10-19)35(33,34)27-15-13-26(14-16-27)18-7-5-17(6-8-18)25(31)32/h1-12H,13-16H2,(H,31,32)/p-1.
What are the key properties of 4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate?
4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate has a molecular weight of 490.52 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate is sourced from PubChem (CID 2052107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).