ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate

C20H21NO4S — CID 139201593

IUPACethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccc(C)cc1)=N\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO4S/c1-4-25-20(22)19(14-11-17-9-5-15(2)6-10-17)21-26(23,24)18-12-7-16(3)8-13-18/h5-14H,4H2,1-3H3/b14-11+,21-19-
InChIKeyCBZFRXGLFASNLO-WBHHTMABSA-N
MW371.46 g/mol
LogP3.71
Rot. Bonds6

About ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate

ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate (PubChem CID 139201593) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate.

Molecular Properties

Compound Nameethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
PubChem CID139201593
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccc(C)cc1)=N\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO4S/c1-4-25-20(22)19(14-11-17-9-5-15(2)6-10-17)21-26(23,24)18-12-7-16(3)8-13-18/h5-14H,4H2,1-3H3/b14-11+,21-19-
InChIKeyCBZFRXGLFASNLO-WBHHTMABSA-N
XLogP3.71
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,2Z)-4-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 154711088
ethyl (E,2Z)-4-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 154711272
ethyl (2E)-2-(4-methylphenyl)sulfonyliminoacetate
CID 10923109
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
(NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594169
ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
CID 132937364
(NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594138
ethyl N-(2,6-dimethylphenyl)-N'-(4-methylphenyl)sulfonylcarbamimidate
CID 138975302
ethyl (Z)-3-(4-methylphenyl)-2-[[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 12034641
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate?
The IUPAC name of ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate (CID 139201593) is ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate.
What is the SMILES notation for ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate?
The canonical SMILES for ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate is CCOC(=O)C(/C=C/c1ccc(C)cc1)=N\S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate?
The InChIKey is CBZFRXGLFASNLO-WBHHTMABSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-4-25-20(22)19(14-11-17-9-5-15(2)6-10-17)21-26(23,24)18-12-7-16(3)8-13-18/h5-14H,4H2,1-3H3/b14-11+,21-19-.
What are the key properties of ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate?
ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate has a molecular weight of 371.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate is sourced from PubChem (CID 139201593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).