ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate

C16H16N2O4S — CID 794239

IUPACethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate
SMILESCCOC(=O)C(=NNc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16N2O4S/c1-2-22-16(19)15(18-17-13-9-5-3-6-10-13)23(20,21)14-11-7-4-8-12-14/h3-12,17H,2H2,1H3
InChIKeyFAVKHRKHVZMCLZ-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.45
Rot. Bonds4

About ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate

ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate (PubChem CID 794239) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate
PubChem CID794239
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Nameethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate
SMILESCCOC(=O)C(=NNc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16N2O4S/c1-2-22-16(19)15(18-17-13-9-5-3-6-10-13)23(20,21)14-11-7-4-8-12-14/h3-12,17H,2H2,1H3
InChIKeyFAVKHRKHVZMCLZ-UHFFFAOYSA-N
XLogP2.45
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-(4-methylphenyl)sulfonyl-2-(phenylhydrazinylidene)acetate
CID 5406299
(1Z)-1-(benzenesulfonyl)-1-(phenylhydrazinylidene)propan-2-one
CID 5410527
(1E)-1-(benzenesulfonyl)-3-chloro-1-[(4-methylphenyl)hydrazinylidene]propan-2-one
CID 15047431
ethyl (2E)-3-phenyl-2-(phenylhydrazinylidene)propanoate
CID 11616153
ethyl (2E)-2-(4-methylphenyl)-2-(phenylhydrazinylidene)acetate
CID 159563587
ethyl (2Z)-2-[(5-chloro-2-methylphenyl)hydrazinylidene]-2-(4-methylphenyl)sulfonylacetate
CID 21176404
(2E)-2-[(4-aminophenyl)hydrazinylidene]-2-(benzenesulfonyl)-1-phenylethanone
CID 10523762
(2Z)-2-(benzenesulfonyl)-2-[(4-fluorophenyl)hydrazinylidene]acetohydrazide
CID 5407441
4-[(2Z)-2-[1-(benzenesulfonyl)-2-hydrazinyl-2-oxoethylidene]hydrazinyl]benzenesulfonamide
CID 21176411
diethyl oxalate;N-phenylaniline
CID 174415380
2-(benzenesulfonyl)-2-[(4-methoxyphenyl)hydrazinylidene]-1-naphthalen-1-ylethanone
CID 2753823
N-[(E)-[(1Z)-1-(benzenesulfonyl)-1-[(4-methylphenyl)hydrazinylidene]propan-2-ylidene]amino]benzamide
CID 46187228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate (CID 794239) is ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate is CCOC(=O)C(=NNc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate?
The InChIKey is FAVKHRKHVZMCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-2-22-16(19)15(18-17-13-9-5-3-6-10-13)23(20,21)14-11-7-4-8-12-14/h3-12,17H,2H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate?
ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate has a molecular weight of 332.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate is sourced from PubChem (CID 794239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).