methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate

C25H26INO5S — CID 134877982

IUPACmethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
SMILESCOC(=O)/C(=C(/C)NCc1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H26INO5S/c1-19-14-16-23(17-15-19)33(29,30)32-26(22-12-8-5-9-13-22)24(25(28)31-3)20(2)27-18-21-10-6-4-7-11-21/h4-17,27H,18H2,1-3H3/b24-20+
InChIKeyHDBCANQFMMGCKS-HIXSDJFHSA-N
MW579.46 g/mol
LogP5.19
Rot. Bonds9

About methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate

methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate (PubChem CID 134877982) has the molecular formula C25H26INO5S and a molecular weight of 579.46 g/mol. Its IUPAC name is methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
PubChem CID134877982
Molecular FormulaC25H26INO5S
Molecular Weight579.46 g/mol
Exact Mass579.06
IUPAC Namemethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
SMILESCOC(=O)/C(=C(/C)NCc1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H26INO5S/c1-19-14-16-23(17-15-19)33(29,30)32-26(22-12-8-5-9-13-22)24(25(28)31-3)20(2)27-18-21-10-6-4-7-11-21/h4-17,27H,18H2,1-3H3/b24-20+
InChIKeyHDBCANQFMMGCKS-HIXSDJFHSA-N
XLogP5.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.46
LogP ≤ 55.19
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

[(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
[(E)-3-(benzylamino)-1-ethoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176441034
methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 15354605
ethyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 15354612
ethyl (E)-3-(methylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 135051962
[(E)-3-(benzylamino)-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 176442675
methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate
CID 102079478
methyl (E)-4-[(2-iodophenyl)methyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 102334191
propyl (E)-3-(benzylamino)-2-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 122218830

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
The IUPAC name of methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate (CID 134877982) is methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate is COC(=O)/C(=C(/C)NCc1ccccc1)I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
The InChIKey is HDBCANQFMMGCKS-HIXSDJFHSA-N. The full InChI is InChI=1S/C25H26INO5S/c1-19-14-16-23(17-15-19)33(29,30)32-26(22-12-8-5-9-13-22)24(25(28)31-3)20(2)27-18-21-10-6-4-7-11-21/h4-17,27H,18H2,1-3H3/b24-20+.
What are the key properties of methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate?
methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate has a molecular weight of 579.46 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(benzylamino)-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate is sourced from PubChem (CID 134877982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).