diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate

C19H25NO6S — CID 134929600

IUPACdiethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/[S@](=O)(=NC(C)=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C19H25NO6S/c1-5-25-18(22)17(19(23)26-6-2)8-7-13-27(24,20-15(4)21)16-11-9-14(3)10-12-16/h7,9-13,17H,5-6,8H2,1-4H3/b13-7+/t27-/m1/s1
InChIKeyFUMNHICZSXQRED-HXNBDSKHSA-N
MW395.48 g/mol
LogP3.01
Rot. Bonds8

About diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate

diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate (PubChem CID 134929600) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate
PubChem CID134929600
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Namediethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/[S@](=O)(=NC(C)=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C19H25NO6S/c1-5-25-18(22)17(19(23)26-6-2)8-7-13-27(24,20-15(4)21)16-11-9-14(3)10-12-16/h7,9-13,17H,5-6,8H2,1-4H3/b13-7+/t27-/m1/s1
InChIKeyFUMNHICZSXQRED-HXNBDSKHSA-N
XLogP3.01
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate
CID 70678075
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
ethyl (2E)-2-(4-methylphenyl)sulfonyliminoacetate
CID 10923109
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
[(E)-1-(4-methylphenyl)sulfonylpent-1-en-3-yl] acetate
CID 14245590
diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate
CID 135071381
ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
CID 154715000

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate (CID 134929600) is diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate is CCOC(=O)C(C/C=C/[S@](=O)(=NC(C)=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate?
The InChIKey is FUMNHICZSXQRED-HXNBDSKHSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-5-25-18(22)17(19(23)26-6-2)8-7-13-27(24,20-15(4)21)16-11-9-14(3)10-12-16/h7,9-13,17H,5-6,8H2,1-4H3/b13-7+/t27-/m1/s1.
What are the key properties of diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate?
diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate has a molecular weight of 395.48 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-[N-acetyl-S-(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate is sourced from PubChem (CID 134929600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).