[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate

C20H22ClN3O6S — CID 2510458

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C20H22ClN3O6S/c1-3-24(4-2)31(28,29)17-12-15(10-11-16(17)21)20(27)30-13-18(25)22-23-19(26)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyOTVGENHFJFJKPE-UHFFFAOYSA-N
MW467.93 g/mol
LogP1.99
Rot. Bonds8

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

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 2510458) has the molecular formula C20H22ClN3O6S and a molecular weight of 467.93 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID2510458
Molecular FormulaC20H22ClN3O6S
Molecular Weight467.93 g/mol
Exact Mass467.09
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C20H22ClN3O6S/c1-3-24(4-2)31(28,29)17-12-15(10-11-16(17)21)20(27)30-13-18(25)22-23-19(26)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyOTVGENHFJFJKPE-UHFFFAOYSA-N
XLogP1.99
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 51.99
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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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545780
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2640683
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510805
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55524939
N-(2-benzamidoethyl)-4-chloro-3-(diethylsulfamoyl)benzamide
CID 38202373
[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510708
[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510844
(2-benzamido-2-oxoethyl) 4-chloro-3-methylsulfonylbenzoate
CID 41423260
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313748
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510780

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (CID 2510458) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is OTVGENHFJFJKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6S/c1-3-24(4-2)31(28,29)17-12-15(10-11-16(17)21)20(27)30-13-18(25)22-23-19(26)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 467.93 g/mol, XLogP of 1.99, 8 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] 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2510458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).