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

C19H22INO4S — CID 135052098

IUPAC[[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCN/C(C)=C(\C(C)=O)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H22INO4S/c1-14-10-12-18(13-11-14)26(23,24)25-20(17-8-6-5-7-9-17)19(16(3)22)15(2)21-4/h5-13,21H,1-4H3/b19-15+
InChIKeyRBPQVRWBNVWAFR-XDJHFCHBSA-N
MW487.36 g/mol
LogP4.03
Rot. Bonds7

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

[[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 135052098) has the molecular formula C19H22INO4S and a molecular weight of 487.36 g/mol. Its IUPAC name is [[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID135052098
Molecular FormulaC19H22INO4S
Molecular Weight487.36 g/mol
Exact Mass487.03
IUPAC Name[[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCN/C(C)=C(\C(C)=O)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H22INO4S/c1-14-10-12-18(13-11-14)26(23,24)25-20(17-8-6-5-7-9-17)19(16(3)22)15(2)21-4/h5-13,21H,1-4H3/b19-15+
InChIKeyRBPQVRWBNVWAFR-XDJHFCHBSA-N
XLogP4.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 54.03
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'}

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

6-Methylene-4,8-bis(p-tolylsulfonyl)-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-13-ol
CID 162650908
[(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 11060033
[(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
methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 15354605
ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 135051962
[[(E)-3-(methylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyl-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 135052130
[(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

Frequently Asked Questions

What is the IUPAC name of [[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (CID 135052098) is [[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is CN/C(C)=C(\C(C)=O)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is RBPQVRWBNVWAFR-XDJHFCHBSA-N. The full InChI is InChI=1S/C19H22INO4S/c1-14-10-12-18(13-11-14)26(23,24)25-20(17-8-6-5-7-9-17)19(16(3)22)15(2)21-4/h5-13,21H,1-4H3/b19-15+.
What are the key properties of [[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
[[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 487.36 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-2-(methylamino)-4-oxopent-2-en-3-yl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135052098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).