ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate

C19H22INO5S — CID 134935152

IUPACethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)N)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H22INO5S/c1-4-25-19(22)18(15(3)21)20(16-8-6-5-7-9-16)26-27(23,24)17-12-10-14(2)11-13-17/h5-13H,4,21H2,1-3H3/b18-15+
InChIKeyKFKIAMDBFKGZTK-OBGWFSINSA-N
MW503.36 g/mol
LogP3.74
Rot. Bonds7

About ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate

ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate (PubChem CID 134935152) has the molecular formula C19H22INO5S and a molecular weight of 503.36 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
PubChem CID134935152
Molecular FormulaC19H22INO5S
Molecular Weight503.36 g/mol
Exact Mass503.03
IUPAC Nameethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)N)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H22INO5S/c1-4-25-19(22)18(15(3)21)20(16-8-6-5-7-9-16)26-27(23,24)17-12-10-14(2)11-13-17/h5-13H,4,21H2,1-3H3/b18-15+
InChIKeyKFKIAMDBFKGZTK-OBGWFSINSA-N
XLogP3.74
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 15354605
ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 134963729
ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate
CID 101155557
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate
CID 162570557
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
CID 141263651
[[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 134930329
[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane
CID 159412825
[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 11727627
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate (CID 134935152) is ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate is CCOC(=O)/C(=C(/C)N)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
The InChIKey is KFKIAMDBFKGZTK-OBGWFSINSA-N. The full InChI is InChI=1S/C19H22INO5S/c1-4-25-19(22)18(15(3)21)20(16-8-6-5-7-9-16)26-27(23,24)17-12-10-14(2)11-13-17/h5-13H,4,21H2,1-3H3/b18-15+.
What are the key properties of ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate has a molecular weight of 503.36 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate is sourced from PubChem (CID 134935152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).