[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate

C21H25N3O6S — CID 2545780

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1C
InChIInChI=1S/C21H25N3O6S/c1-4-24(5-2)31(28,29)18-13-17(12-11-15(18)3)21(27)30-14-19(25)22-23-20(26)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyQMDNPTFXCPUYCJ-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.64
Rot. Bonds8

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

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 2545780) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID2545780
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1C
InChIInChI=1S/C21H25N3O6S/c1-4-24(5-2)31(28,29)18-13-17(12-11-15(18)3)21(27)30-14-19(25)22-23-20(26)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyQMDNPTFXCPUYCJ-UHFFFAOYSA-N
XLogP1.64
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.64
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] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510458
(2-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 55319718
N,N-diethyl-2-methyl-5-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2648443
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546237
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546066
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545734
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546286
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylbenzoate
CID 2506262
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2715153
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55398744
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609248

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate (CID 2545780) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1C.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is QMDNPTFXCPUYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-4-24(5-2)31(28,29)18-13-17(12-11-15(18)3)21(27)30-14-19(25)22-23-20(26)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 447.51 g/mol, XLogP of 1.64, 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] 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 2545780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).