methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate

C18H20N2O4S — CID 118198075

IUPACmethyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate
SMILESCOC(CCC(=O)c1ccccc1)=NNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20N2O4S/c1-14-8-10-16(11-9-14)25(22,23)20-19-18(24-2)13-12-17(21)15-6-4-3-5-7-15/h3-11,20H,12-13H2,1-2H3
InChIKeyLIBZVOWFGOZLFJ-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.90
Rot. Bonds7

About methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate

methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate (PubChem CID 118198075) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate.

Molecular Properties

Compound Namemethyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate
PubChem CID118198075
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Namemethyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate
SMILESCOC(CCC(=O)c1ccccc1)=NNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20N2O4S/c1-14-8-10-16(11-9-14)25(22,23)20-19-18(24-2)13-12-17(21)15-6-4-3-5-7-15/h3-11,20H,12-13H2,1-2H3
InChIKeyLIBZVOWFGOZLFJ-UHFFFAOYSA-N
XLogP2.90
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
N-[(E)-1,2-diphenylethylideneamino]-4-methylbenzenesulfonamide
CID 6370396
4-methyl-N-[[1-[(4-methylphenyl)sulfonylhydrazinylidene]-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
CID 6817467
N-[(E)-[(2Z)-1,2-diphenyl-2-phenylmethoxyiminoethylidene]amino]-4-methylbenzenesulfonamide
CID 6415851
N-[(Z)-[2-(4-methoxyphenoxy)-1-phenylethylidene]amino]-4-methylbenzenesulfonamide
CID 6374670
4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]benzenesulfonamide
CID 6016881
N-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 135666045
4-methyl-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzenesulfonamide
CID 6383602
dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate
CID 2798179
N-[(E)-1-(benzenesulfonyl)propan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 137357878
N-[(E)-[(3-hydroxyphenyl)-phenylmethylidene]amino]-4-methylbenzenesulfonamide
CID 16748552

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate?
The IUPAC name of methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate (CID 118198075) is methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate.
What is the SMILES notation for methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate?
The canonical SMILES for methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate is COC(CCC(=O)c1ccccc1)=NNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate?
The InChIKey is LIBZVOWFGOZLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-14-8-10-16(11-9-14)25(22,23)20-19-18(24-2)13-12-17(21)15-6-4-3-5-7-15/h3-11,20H,12-13H2,1-2H3.
What are the key properties of methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate?
methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate has a molecular weight of 360.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate is sourced from PubChem (CID 118198075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).