ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate

C15H16INO5S — CID 11070387

IUPACethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC/C(I)=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H16INO5S/c1-2-22-15(19)9-8-14(18)17-10-12(16)11-23(20,21)13-6-4-3-5-7-13/h3-9,11H,2,10H2,1H3,(H,17,18)/b9-8+,12-11+
InChIKeyTVLZUODXFXADOB-MVKOLZDDSA-N
MW449.27 g/mol
LogP1.97
Rot. Bonds7

About ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate

ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate (PubChem CID 11070387) has the molecular formula C15H16INO5S and a molecular weight of 449.27 g/mol. Its IUPAC name is ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate
PubChem CID11070387
Molecular FormulaC15H16INO5S
Molecular Weight449.27 g/mol
Exact Mass448.98
IUPAC Nameethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC/C(I)=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H16INO5S/c1-2-22-15(19)9-8-14(18)17-10-12(16)11-23(20,21)13-6-4-3-5-7-13/h3-9,11H,2,10H2,1H3,(H,17,18)/b9-8+,12-11+
InChIKeyTVLZUODXFXADOB-MVKOLZDDSA-N
XLogP1.97
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate (CID 11070387) is ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NC/C(I)=C\S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate?
The InChIKey is TVLZUODXFXADOB-MVKOLZDDSA-N. The full InChI is InChI=1S/C15H16INO5S/c1-2-22-15(19)9-8-14(18)17-10-12(16)11-23(20,21)13-6-4-3-5-7-13/h3-9,11H,2,10H2,1H3,(H,17,18)/b9-8+,12-11+.
What are the key properties of ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate?
ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate has a molecular weight of 449.27 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(E)-3-(benzenesulfonyl)-2-iodoprop-2-enyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 11070387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).