[[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

C25H26INO4S — CID 135051983

IUPAC[[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCC(=O)/C(=C(/C)NCc1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H26INO4S/c1-19-14-16-24(17-15-19)32(29,30)31-26(23-12-8-5-9-13-23)25(21(3)28)20(2)27-18-22-10-6-4-7-11-22/h4-17,27H,18H2,1-3H3/b25-20+
InChIKeyVUUOESLYXFEWJE-LKUDQCMESA-N
MW563.46 g/mol
LogP5.60
Rot. Bonds9

About [[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

[[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 135051983) has the molecular formula C25H26INO4S and a molecular weight of 563.46 g/mol. Its IUPAC name is [[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID135051983
Molecular FormulaC25H26INO4S
Molecular Weight563.46 g/mol
Exact Mass563.06
IUPAC Name[[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCC(=O)/C(=C(/C)NCc1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H26INO4S/c1-19-14-16-24(17-15-19)32(29,30)31-26(23-12-8-5-9-13-23)25(21(3)28)20(2)27-18-22-10-6-4-7-11-22/h4-17,27H,18H2,1-3H3/b25-20+
InChIKeyVUUOESLYXFEWJE-LKUDQCMESA-N
XLogP5.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-Benzyl-4-oxo-2,3-dihydropyridin-6-yl)ethyl 4-methylbenzenesulfonate
CID 44202099
[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 11215155
[[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 135052099
[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176441034
[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 11354096
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
[[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 135052098
[(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
4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide
CID 12517179
4-[1-Butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid
CID 13402291

Frequently Asked Questions

What is the IUPAC name of [[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (CID 135051983) is [[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is CC(=O)/C(=C(/C)NCc1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is VUUOESLYXFEWJE-LKUDQCMESA-N. The full InChI is InChI=1S/C25H26INO4S/c1-19-14-16-24(17-15-19)32(29,30)31-26(23-12-8-5-9-13-23)25(21(3)28)20(2)27-18-22-10-6-4-7-11-22/h4-17,27H,18H2,1-3H3/b25-20+.
What are the key properties of [[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
[[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 563.46 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135051983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).