ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate

C19H21N3O5S — CID 3119504

IUPACethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate
SMILESCCOC(=O)CC(C)=NNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C19H21N3O5S/c1-3-27-18(23)12-14(2)21-22-28(25,26)17-11-7-8-15(13-17)19(24)20-16-9-5-4-6-10-16/h4-11,13,22H,3,12H2,1-2H3,(H,20,24)
InChIKeyOBHDMNRIPXDXSB-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.55
Rot. Bonds8

About ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate

ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate (PubChem CID 3119504) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate
PubChem CID3119504
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Nameethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate
SMILESCCOC(=O)CC(C)=NNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C19H21N3O5S/c1-3-27-18(23)12-14(2)21-22-28(25,26)17-11-7-8-15(13-17)19(24)20-16-9-5-4-6-10-16/h4-11,13,22H,3,12H2,1-2H3,(H,20,24)
InChIKeyOBHDMNRIPXDXSB-UHFFFAOYSA-N
XLogP2.55
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 5192357
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CID 46664277
3-[(2,5-dimethylphenyl)sulfamoyl]-N-phenylbenzamide
CID 109065673
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
N-[3-[N-(benzenesulfonamido)-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide
CID 1009138
ethyl (3Z)-3-[(4-anilino-4-oxobutanoyl)hydrazinylidene]butanoate
CID 6151884
ethyl 3-[4-[(3-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 17252370
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 142738796
barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate
CID 2749173
3-ethylsulfonyl-N-(4-phenyldiazenylphenyl)benzamide
CID 7579103

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate?
The IUPAC name of ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate (CID 3119504) is ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate.
What is the SMILES notation for ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate?
The canonical SMILES for ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate is CCOC(=O)CC(C)=NNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1.
What is the InChIKey of ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate?
The InChIKey is OBHDMNRIPXDXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-3-27-18(23)12-14(2)21-22-28(25,26)17-11-7-8-15(13-17)19(24)20-16-9-5-4-6-10-16/h4-11,13,22H,3,12H2,1-2H3,(H,20,24).
What are the key properties of ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate?
ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate has a molecular weight of 403.46 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(phenylcarbamoyl)phenyl]sulfonylhydrazinylidene]butanoate is sourced from PubChem (CID 3119504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).