methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate

C19H21NO3SSe — CID 11112639

IUPACmethyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate
SMILESCOCC(=C\c1ccccc1)/C(=N\S(=O)(=O)c1ccc(C)cc1)[Se]C
InChIInChI=1S/C19H21NO3SSe/c1-15-9-11-18(12-10-15)24(21,22)20-19(25-3)17(14-23-2)13-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3/b17-13+,20-19+
InChIKeyFOQJRMCPJMBUFY-SXXHPKIYSA-N
MW422.41 g/mol
LogP3.56
Rot. Bonds7

About methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate

methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate (PubChem CID 11112639) has the molecular formula C19H21NO3SSe and a molecular weight of 422.41 g/mol. Its IUPAC name is methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate.

Molecular Properties

Compound Namemethyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate
PubChem CID11112639
Molecular FormulaC19H21NO3SSe
Molecular Weight422.41 g/mol
Exact Mass423.04
IUPAC Namemethyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate
SMILESCOCC(=C\c1ccccc1)/C(=N\S(=O)(=O)c1ccc(C)cc1)[Se]C
InChIInChI=1S/C19H21NO3SSe/c1-15-9-11-18(12-10-15)24(21,22)20-19(25-3)17(14-23-2)13-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3/b17-13+,20-19+
InChIKeyFOQJRMCPJMBUFY-SXXHPKIYSA-N
XLogP3.56
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 11420733
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
1-(1-chloro-2-phenylethenyl)sulfonyl-4-methylbenzene
CID 819514
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
methyl N-(4-methylphenyl)sulfonylpentanimidate
CID 74988744
[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate
CID 134921130
N'-(benzenesulfonyl)-N-methyl-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2873223
(NE)-4-methyl-N-[1-(2-methylphenyl)ethylidene]benzenesulfonamide
CID 155906264
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
N'-(4-methylphenyl)sulfonyl-2-phenyl-N,N-di(propan-2-yl)ethanimidamide
CID 46225391
N-[(E)-1-[bis(benzenesulfonyl)amino]-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 122208299
(NE)-4-methyl-N-[(4-methylphenyl)-[(Z)-2-phenylethenyl]-λ4-sulfanylidene]benzenesulfonamide
CID 15968302

Frequently Asked Questions

What is the IUPAC name of methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate?
The IUPAC name of methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate (CID 11112639) is methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate.
What is the SMILES notation for methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate?
The canonical SMILES for methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate is COCC(=C\c1ccccc1)/C(=N\S(=O)(=O)c1ccc(C)cc1)[Se]C.
What is the InChIKey of methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate?
The InChIKey is FOQJRMCPJMBUFY-SXXHPKIYSA-N. The full InChI is InChI=1S/C19H21NO3SSe/c1-15-9-11-18(12-10-15)24(21,22)20-19(25-3)17(14-23-2)13-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3/b17-13+,20-19+.
What are the key properties of methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate?
methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate has a molecular weight of 422.41 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate is sourced from PubChem (CID 11112639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).