2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide

C12H14N2O4S — CID 138376962

IUPAC2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide
SMILESCc1ccc(C(=O)C=CS(=O)(=O)CC(=O)NN)cc1
InChIInChI=1S/C12H14N2O4S/c1-9-2-4-10(5-3-9)11(15)6-7-19(17,18)8-12(16)14-13/h2-7H,8,13H2,1H3,(H,14,16)
InChIKeyUGZDCUBUTBRIHN-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.10
Rot. Bonds5

About 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide

2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide (PubChem CID 138376962) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide
PubChem CID138376962
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide
SMILESCc1ccc(C(=O)C=CS(=O)(=O)CC(=O)NN)cc1
InChIInChI=1S/C12H14N2O4S/c1-9-2-4-10(5-3-9)11(15)6-7-19(17,18)8-12(16)14-13/h2-7H,8,13H2,1H3,(H,14,16)
InChIKeyUGZDCUBUTBRIHN-UHFFFAOYSA-N
XLogP0.10
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.10
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-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide?
The IUPAC name of 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide (CID 138376962) is 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide?
The canonical SMILES for 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide is Cc1ccc(C(=O)C=CS(=O)(=O)CC(=O)NN)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide?
The InChIKey is UGZDCUBUTBRIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-9-2-4-10(5-3-9)11(15)6-7-19(17,18)8-12(16)14-13/h2-7H,8,13H2,1H3,(H,14,16).
What are the key properties of 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide?
2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide has a molecular weight of 282.32 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide is sourced from PubChem (CID 138376962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).