methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate

C19H20INO4S — CID 102334191

IUPACmethyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate
SMILESCOC(=O)/C=C/CN(Cc1ccccc1I)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20INO4S/c1-15-9-11-17(12-10-15)26(23,24)21(13-5-8-19(22)25-2)14-16-6-3-4-7-18(16)20/h3-12H,13-14H2,1-2H3/b8-5+
InChIKeyIAVZAENPHRQIGA-VMPITWQZSA-N
MW485.34 g/mol
LogP3.52
Rot. Bonds7

About methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate

methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate (PubChem CID 102334191) has the molecular formula C19H20INO4S and a molecular weight of 485.34 g/mol. Its IUPAC name is methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate
PubChem CID102334191
Molecular FormulaC19H20INO4S
Molecular Weight485.34 g/mol
Exact Mass485.02
IUPAC Namemethyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate
SMILESCOC(=O)/C=C/CN(Cc1ccccc1I)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20INO4S/c1-15-9-11-17(12-10-15)26(23,24)21(13-5-8-19(22)25-2)14-16-6-3-4-7-18(16)20/h3-12H,13-14H2,1-2H3/b8-5+
InChIKeyIAVZAENPHRQIGA-VMPITWQZSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610137
ethyl (2S,6R)-6-cyano-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610129
ethyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359192
ethyl 2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610097
ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610101
ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610107
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-(2-methylprop-1-enyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610127
ethyl (2S,6S)-6-cyano-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610187
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 24086261
ethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359087
ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359184
ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359185

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate (CID 102334191) is methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate is COC(=O)/C=C/CN(Cc1ccccc1I)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate?
The InChIKey is IAVZAENPHRQIGA-VMPITWQZSA-N. The full InChI is InChI=1S/C19H20INO4S/c1-15-9-11-17(12-10-15)26(23,24)21(13-5-8-19(22)25-2)14-16-6-3-4-7-18(16)20/h3-12H,13-14H2,1-2H3/b8-5+.
What are the key properties of methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate?
methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate has a molecular weight of 485.34 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate is sourced from PubChem (CID 102334191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).