3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid

C15H20N2O7S — CID 2051859

IUPAC3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC(=O)O)CC2)cc1OC
InChIInChI=1S/C15H20N2O7S/c1-23-12-4-3-11(9-13(12)24-2)25(21,22)17-7-5-16(6-8-17)14(18)10-15(19)20/h3-4,9H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyLFAGZMWMJAWCTA-UHFFFAOYSA-N
MW372.40 g/mol
LogP0.01
Rot. Bonds6

About 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid

3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid (PubChem CID 2051859) has the molecular formula C15H20N2O7S and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
PubChem CID2051859
Molecular FormulaC15H20N2O7S
Molecular Weight372.40 g/mol
Exact Mass372.10
IUPAC Name3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC(=O)O)CC2)cc1OC
InChIInChI=1S/C15H20N2O7S/c1-23-12-4-3-11(9-13(12)24-2)25(21,22)17-7-5-16(6-8-17)14(18)10-15(19)20/h3-4,9H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyLFAGZMWMJAWCTA-UHFFFAOYSA-N
XLogP0.01
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone
CID 34407543
4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 21174703
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310
4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 55409593
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9435637
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 17425369
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 22110328
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone
CID 55848243

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid (CID 2051859) is 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid is COc1ccc(S(=O)(=O)N2CCN(C(=O)CC(=O)O)CC2)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is LFAGZMWMJAWCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7S/c1-23-12-4-3-11(9-13(12)24-2)25(21,22)17-7-5-16(6-8-17)14(18)10-15(19)20/h3-4,9H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid?
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 372.40 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 2051859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).