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

C26H28INO5S — CID 15354612

IUPACethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)NCc1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C26H28INO5S/c1-4-32-26(29)25(21(3)28-19-22-11-7-5-8-12-22)27(23-13-9-6-10-14-23)33-34(30,31)24-17-15-20(2)16-18-24/h5-18,28H,4,19H2,1-3H3/b25-21+
InChIKeyKPAPINQDHJQVKB-NJNXFGOHSA-N
MW593.48 g/mol
LogP5.58
Rot. Bonds10

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

ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate (PubChem CID 15354612) has the molecular formula C26H28INO5S and a molecular weight of 593.48 g/mol. Its IUPAC name is ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
PubChem CID15354612
Molecular FormulaC26H28INO5S
Molecular Weight593.48 g/mol
Exact Mass593.07
IUPAC Nameethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)NCc1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C26H28INO5S/c1-4-32-26(29)25(21(3)28-19-22-11-7-5-8-12-22)27(23-13-9-6-10-14-23)33-34(30,31)24-17-15-20(2)16-18-24/h5-18,28H,4,19H2,1-3H3/b25-21+
InChIKeyKPAPINQDHJQVKB-NJNXFGOHSA-N
XLogP5.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.48
LogP ≤ 55.58
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'}

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

[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 11215155
[(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 11466481
[[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 135051983
[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176441034
methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 134877982
ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 134935152
[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-(4-methylphenyl)iodanium
CID 134973235
ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 135051962
ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate
CID 135072483
[(E)-3-(benzylamino)-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176442675
[(E)-3-amino-1-ethoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176442830
methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 102334191

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate (CID 15354612) is ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate is CCOC(=O)/C(=C(/C)NCc1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
The InChIKey is KPAPINQDHJQVKB-NJNXFGOHSA-N. The full InChI is InChI=1S/C26H28INO5S/c1-4-32-26(29)25(21(3)28-19-22-11-7-5-8-12-22)27(23-13-9-6-10-14-23)33-34(30,31)24-17-15-20(2)16-18-24/h5-18,28H,4,19H2,1-3H3/b25-21+.
What are the key properties of ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate has a molecular weight of 593.48 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate is sourced from PubChem (CID 15354612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).