[[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

C30H28INO4S — CID 135052099

IUPAC[[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESC/C(NCc1ccccc1)=C(/C(=O)c1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C30H28INO4S/c1-23-18-20-28(21-19-23)37(34,35)36-31(27-16-10-5-11-17-27)29(30(33)26-14-8-4-9-15-26)24(2)32-22-25-12-6-3-7-13-25/h3-21,32H,22H2,1-2H3/b29-24+
InChIKeyKLTAZAPUQPSDTJ-RMLRFSFXSA-N
MW625.53 g/mol
LogP6.90
Rot. Bonds10

About [[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

[[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 135052099) has the molecular formula C30H28INO4S and a molecular weight of 625.53 g/mol. Its IUPAC name is [[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID135052099
Molecular FormulaC30H28INO4S
Molecular Weight625.53 g/mol
Exact Mass625.08
IUPAC Name[[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESC/C(NCc1ccccc1)=C(/C(=O)c1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C30H28INO4S/c1-23-18-20-28(21-19-23)37(34,35)36-31(27-16-10-5-11-17-27)29(30(33)26-14-8-4-9-15-26)24(2)32-22-25-12-6-3-7-13-25/h3-21,32H,22H2,1-2H3/b29-24+
InChIKeyKLTAZAPUQPSDTJ-RMLRFSFXSA-N
XLogP6.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.53
LogP ≤ 56.90
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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Frequently Asked Questions

What is the IUPAC name of [[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (CID 135052099) is [[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is C/C(NCc1ccccc1)=C(/C(=O)c1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is KLTAZAPUQPSDTJ-RMLRFSFXSA-N. The full InChI is InChI=1S/C30H28INO4S/c1-23-18-20-28(21-19-23)37(34,35)36-31(27-16-10-5-11-17-27)29(30(33)26-14-8-4-9-15-26)24(2)32-22-25-12-6-3-7-13-25/h3-21,32H,22H2,1-2H3/b29-24+.
What are the key properties of [[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
[[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 625.53 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135052099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).