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

C20H16N3O7S- — CID 2051909

IUPAC2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate
SMILESO=C([O-])C(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C20H17N3O7S/c24-17-15-3-1-2-4-16(15)18(25)23(17)13-5-7-14(8-6-13)31(29,30)22-11-9-21(10-12-22)19(26)20(27)28/h1-8H,9-12H2,(H,27,28)/p-1
InChIKeyNEKNISCDCFMTNQ-UHFFFAOYSA-M
MW442.43 g/mol
LogP-0.93
Rot. Bonds3

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

2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate (PubChem CID 2051909) has the molecular formula C20H16N3O7S- and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate
PubChem CID2051909
Molecular FormulaC20H16N3O7S-
Molecular Weight442.43 g/mol
Exact Mass442.07
IUPAC Name2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate
SMILESO=C([O-])C(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C20H17N3O7S/c24-17-15-3-1-2-4-16(15)18(25)23(17)13-5-7-14(8-6-13)31(29,30)22-11-9-21(10-12-22)19(26)20(27)28/h1-8H,9-12H2,(H,27,28)/p-1
InChIKeyNEKNISCDCFMTNQ-UHFFFAOYSA-M
XLogP-0.93
TPSA135.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate
CID 2052107
2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
CID 2060118
2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518953
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
2-oxo-2-(4-phenylpiperazin-1-yl)acetate
CID 2051799
2-(4-propan-2-ylsulfonylphenyl)isoindole-1,3-dione
CID 168517806
1-(2-methyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethane-1,2-dione
CID 43063930
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53218491
6-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one
CID 2002838
2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55341656

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate?
The IUPAC name of 2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate (CID 2051909) is 2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate?
The canonical SMILES for 2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate is O=C([O-])C(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1.
What is the InChIKey of 2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate?
The InChIKey is NEKNISCDCFMTNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17N3O7S/c24-17-15-3-1-2-4-16(15)18(25)23(17)13-5-7-14(8-6-13)31(29,30)22-11-9-21(10-12-22)19(26)20(27)28/h1-8H,9-12H2,(H,27,28)/p-1.
What are the key properties of 2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate?
2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate has a molecular weight of 442.43 g/mol, XLogP of -0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 2051909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).