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

C20H24INO5S — CID 135051962

IUPACethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)NC)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H24INO5S/c1-5-26-20(23)19(16(3)22-4)21(17-9-7-6-8-10-17)27-28(24,25)18-13-11-15(2)12-14-18/h6-14,22H,5H2,1-4H3/b19-16+
InChIKeySJQCGEAYZNHGRA-KNTRCKAVSA-N
MW517.39 g/mol
LogP4.01
Rot. Bonds8

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

ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate (PubChem CID 135051962) has the molecular formula C20H24INO5S and a molecular weight of 517.39 g/mol. Its IUPAC name is ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
PubChem CID135051962
Molecular FormulaC20H24INO5S
Molecular Weight517.39 g/mol
Exact Mass517.04
IUPAC Nameethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)NC)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H24INO5S/c1-5-26-20(23)19(16(3)22-4)21(17-9-7-6-8-10-17)27-28(24,25)18-13-11-15(2)12-14-18/h6-14,22H,5H2,1-4H3/b19-16+
InChIKeySJQCGEAYZNHGRA-KNTRCKAVSA-N
XLogP4.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.39
LogP ≤ 54.01
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

[(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 11060033
[(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 11466481
[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176441034
methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 15354605
ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 15354612
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)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 135052098
ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate
CID 135072950
[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176441040
[(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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate (CID 135051962) is ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate is CCOC(=O)/C(=C(/C)NC)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
The InChIKey is SJQCGEAYZNHGRA-KNTRCKAVSA-N. The full InChI is InChI=1S/C20H24INO5S/c1-5-26-20(23)19(16(3)22-4)21(17-9-7-6-8-10-17)27-28(24,25)18-13-11-15(2)12-14-18/h6-14,22H,5H2,1-4H3/b19-16+.
What are the key properties of ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate has a molecular weight of 517.39 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate is sourced from PubChem (CID 135051962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).