(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate

C18H18N2O6S — CID 30783557

IUPAC(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1
InChIInChI=1S/C18H18N2O6S/c1-25-14-5-7-15(8-6-14)26-18(22)13-3-2-4-16(11-13)27(23,24)20-10-9-19-17(21)12-20/h2-8,11H,9-10,12H2,1H3,(H,19,21)
InChIKeyJEZDZPUZGXIHTQ-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.03
Rot. Bonds5

About (4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate

(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate (PubChem CID 30783557) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
PubChem CID30783557
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1
InChIInChI=1S/C18H18N2O6S/c1-25-14-5-7-15(8-6-14)26-18(22)13-3-2-4-16(11-13)27(23,24)20-10-9-19-17(21)12-20/h2-8,11H,9-10,12H2,1H3,(H,19,21)
InChIKeyJEZDZPUZGXIHTQ-UHFFFAOYSA-N
XLogP1.03
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 42947283
(2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 134062109
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 8764211
1-[3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]ethanone
CID 110726151
4-[3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 39977453
(1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 55559615
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8881484
N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30855899
4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119418489

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate (CID 30783557) is (4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate is COc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate?
The InChIKey is JEZDZPUZGXIHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-25-14-5-7-15(8-6-14)26-18(22)13-3-2-4-16(11-13)27(23,24)20-10-9-19-17(21)12-20/h2-8,11H,9-10,12H2,1H3,(H,19,21).
What are the key properties of (4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate?
(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate has a molecular weight of 390.42 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 30783557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).