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

C24H24INO4S — CID 135052130

IUPAC[[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCN/C(C)=C(\C(=O)c1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C24H24INO4S/c1-18-14-16-22(17-15-18)31(28,29)30-25(21-12-8-5-9-13-21)23(19(2)26-3)24(27)20-10-6-4-7-11-20/h4-17,26H,1-3H3/b23-19+
InChIKeyRSUCZHKZCZLZSV-FCDQGJHFSA-N
MW549.43 g/mol
LogP5.33
Rot. Bonds8

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

[[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 135052130) has the molecular formula C24H24INO4S and a molecular weight of 549.43 g/mol. Its IUPAC name is [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID135052130
Molecular FormulaC24H24INO4S
Molecular Weight549.43 g/mol
Exact Mass549.05
IUPAC Name[[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCN/C(C)=C(\C(=O)c1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C24H24INO4S/c1-18-14-16-22(17-15-18)31(28,29)30-25(21-12-8-5-9-13-21)23(19(2)26-3)24(27)20-10-6-4-7-11-20/h4-17,26H,1-3H3/b23-19+
InChIKeyRSUCZHKZCZLZSV-FCDQGJHFSA-N
XLogP5.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 55.33
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

[[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 135052099
[(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 11354096
[[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 135052098
N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 138967907
N-[(2R)-2-iodo-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 164683976
[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176441032
[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176441040
1-Phenyl-2-tosyl-3-N-t-butylamino-propenone
CID 5376847
N-(2-iodo-3-oxo-3-phenylpropyl)-4-methylbenzenesulfonamide
CID 141507357
4-methyl-N-[(Z)-3-oxo-2,3-diphenylprop-1-enyl]benzenesulfonamide
CID 11111622
4-methyl-N-[(E)-4-oxo-4-phenylbut-2-en-2-yl]benzenesulfonamide
CID 177569728

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (CID 135052130) is [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is CN/C(C)=C(\C(=O)c1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is RSUCZHKZCZLZSV-FCDQGJHFSA-N. The full InChI is InChI=1S/C24H24INO4S/c1-18-14-16-22(17-15-18)31(28,29)30-25(21-12-8-5-9-13-21)23(19(2)26-3)24(27)20-10-6-4-7-11-20/h4-17,26H,1-3H3/b23-19+.
What are the key properties of [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
[[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 549.43 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135052130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).