[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C16H14ClN3O6S — CID 16537926

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C16H14ClN3O6S/c17-12-7-6-11(8-13(12)27(18,24)25)16(23)26-9-14(21)19-20-15(22)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21)(H,20,22)(H2,18,24,25)
InChIKeyHJGBPQFPOYSUSE-UHFFFAOYSA-N
MW411.82 g/mol
LogP0.61
Rot. Bonds5

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 16537926) has the molecular formula C16H14ClN3O6S and a molecular weight of 411.82 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID16537926
Molecular FormulaC16H14ClN3O6S
Molecular Weight411.82 g/mol
Exact Mass411.03
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C16H14ClN3O6S/c17-12-7-6-11(8-13(12)27(18,24)25)16(23)26-9-14(21)19-20-15(22)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21)(H,20,22)(H2,18,24,25)
InChIKeyHJGBPQFPOYSUSE-UHFFFAOYSA-N
XLogP0.61
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 50.61
H-Bond Donors ≤ 53
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] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 16537926) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is HJGBPQFPOYSUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6S/c17-12-7-6-11(8-13(12)27(18,24)25)16(23)26-9-14(21)19-20-15(22)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21)(H,20,22)(H2,18,24,25).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 411.82 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 16537926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).