methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate

C18H20INO5S — CID 15354605

IUPACmethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
SMILESCOC(=O)/C(=C(/C)N)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H20INO5S/c1-13-9-11-16(12-10-13)26(22,23)25-19(15-7-5-4-6-8-15)17(14(2)20)18(21)24-3/h4-12H,20H2,1-3H3/b17-14+
InChIKeySWWSTIMMDOWCIH-SAPNQHFASA-N
MW489.33 g/mol
LogP3.35
Rot. Bonds6

About methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate

methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate (PubChem CID 15354605) has the molecular formula C18H20INO5S and a molecular weight of 489.33 g/mol. Its IUPAC name is methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
PubChem CID15354605
Molecular FormulaC18H20INO5S
Molecular Weight489.33 g/mol
Exact Mass489.01
IUPAC Namemethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
SMILESCOC(=O)/C(=C(/C)N)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H20INO5S/c1-13-9-11-16(12-10-13)26(22,23)25-19(15-7-5-4-6-8-15)17(14(2)20)18(21)24-3/h4-12H,20H2,1-3H3/b17-14+
InChIKeySWWSTIMMDOWCIH-SAPNQHFASA-N
XLogP3.35
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
CID 134935152
[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane
CID 159412825
[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 122367143
methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 102497085
ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 134963729
methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate
CID 90709101
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
CID 172832432
CID 172832432
[(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 134930140
methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101036897
[hydroxy-(3-methylphenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 13334086
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate?
The IUPAC name of methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate (CID 15354605) is methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate is COC(=O)/C(=C(/C)N)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate?
The InChIKey is SWWSTIMMDOWCIH-SAPNQHFASA-N. The full InChI is InChI=1S/C18H20INO5S/c1-13-9-11-16(12-10-13)26(22,23)25-19(15-7-5-4-6-8-15)17(14(2)20)18(21)24-3/h4-12H,20H2,1-3H3/b17-14+.
What are the key properties of methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate?
methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate has a molecular weight of 489.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate is sourced from PubChem (CID 15354605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).