2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide

C11H12N2O4S — CID 138376931

IUPAC2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide
SMILESNNC(=O)CS(=O)(=O)C=CC(=O)c1ccccc1
InChIInChI=1S/C11H12N2O4S/c12-13-11(15)8-18(16,17)7-6-10(14)9-4-2-1-3-5-9/h1-7H,8,12H2,(H,13,15)
InChIKeyKQAXUUBYFVLZDN-UHFFFAOYSA-N
MW268.29 g/mol
LogP-0.21
Rot. Bonds5

About 2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide

2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide (PubChem CID 138376931) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide.

Molecular Properties

Compound Name2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide
PubChem CID138376931
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide
SMILESNNC(=O)CS(=O)(=O)C=CC(=O)c1ccccc1
InChIInChI=1S/C11H12N2O4S/c12-13-11(15)8-18(16,17)7-6-10(14)9-4-2-1-3-5-9/h1-7H,8,12H2,(H,13,15)
InChIKeyKQAXUUBYFVLZDN-UHFFFAOYSA-N
XLogP-0.21
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide?
The IUPAC name of 2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide (CID 138376931) is 2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide.
What is the SMILES notation for 2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide?
The canonical SMILES for 2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide is NNC(=O)CS(=O)(=O)C=CC(=O)c1ccccc1.
What is the InChIKey of 2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide?
The InChIKey is KQAXUUBYFVLZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c12-13-11(15)8-18(16,17)7-6-10(14)9-4-2-1-3-5-9/h1-7H,8,12H2,(H,13,15).
What are the key properties of 2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide?
2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide has a molecular weight of 268.29 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-3-phenylprop-1-enyl)sulfonylacetohydrazide is sourced from PubChem (CID 138376931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).