[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C19H20N2O6S — CID 7168537

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20N2O6S/c1-14-7-9-16(10-8-14)28(25,26)12-11-18(23)27-13-17(22)20-21-19(24)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22)(H,21,24)
InChIKeyNIVYJHKCHPCRMG-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.16
Rot. Bonds7

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168537) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168537
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20N2O6S/c1-14-7-9-16(10-8-14)28(25,26)12-11-18(23)27-13-17(22)20-21-19(24)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22)(H,21,24)
InChIKeyNIVYJHKCHPCRMG-UHFFFAOYSA-N
XLogP1.16
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168537) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is NIVYJHKCHPCRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-14-7-9-16(10-8-14)28(25,26)12-11-18(23)27-13-17(22)20-21-19(24)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22)(H,21,24).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 404.44 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).