(E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide

C12H14N2O4S — CID 173273801

IUPAC(E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide
SMILESCS(=O)(=O)NN(CC=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H14N2O4S/c1-19(17,18)13-14(9-10-15)12(16)8-7-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3/b8-7+
InChIKeyWITXOCBONXXVHH-BQYQJAHWSA-N
MW282.32 g/mol
LogP0.19
Rot. Bonds6

About (E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide

(E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide (PubChem CID 173273801) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is (E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide
PubChem CID173273801
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name(E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide
SMILESCS(=O)(=O)NN(CC=O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H14N2O4S/c1-19(17,18)13-14(9-10-15)12(16)8-7-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3/b8-7+
InChIKeyWITXOCBONXXVHH-BQYQJAHWSA-N
XLogP0.19
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[ethyl(ethylamino)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273719
N-[3-oxo-3-[2-(2-oxoethyl)-2-(3-phenylprop-2-enoyl)hydrazinyl]propyl]acetamide
CID 54552603
(E)-N-acetyl-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273810
(E)-N'-(2-cyclopentylacetyl)-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide
CID 173273647
(E)-N-(dimethylcarbamoyl)-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273669
(E)-N-[ethyl(methylamino)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273813
N-nitro-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 54396377
(E)-N-(ethylcarbamoyl)-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273799
(E)-N-cyano-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 173273963
N'-(2-oxoethyl)-N'-[(E)-3-phenylprop-2-enoyl]-1H-imidazole-2-carbohydrazide
CID 22112962
(E)-N-(2-oxoethyl)-3-phenyl-N-(phenylcarbamoyl)prop-2-enamide
CID 173273877
N-[methoxy(methyl)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 54344523

Frequently Asked Questions

What is the IUPAC name of (E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide?
The IUPAC name of (E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide (CID 173273801) is (E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide.
What is the SMILES notation for (E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide?
The canonical SMILES for (E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide is CS(=O)(=O)NN(CC=O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide?
The InChIKey is WITXOCBONXXVHH-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-19(17,18)13-14(9-10-15)12(16)8-7-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3/b8-7+.
What are the key properties of (E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide?
(E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide has a molecular weight of 282.32 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-methylsulfonyl-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide is sourced from PubChem (CID 173273801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).