2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

C18H16IN3O5S — CID 3137883

IUPAC2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(I)c1O
InChIInChI=1S/C18H16IN3O5S/c1-2-27-16-9-11(8-15(19)17(16)23)7-12(10-20)18(24)22-13-3-5-14(6-4-13)28(21,25)26/h3-9,23H,2H2,1H3,(H,22,24)(H2,21,25,26)
InChIKeyPJZVGQUOYVWZMR-UHFFFAOYSA-N
MW513.31 g/mol
LogP2.59
Rot. Bonds6

About 2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 3137883) has the molecular formula C18H16IN3O5S and a molecular weight of 513.31 g/mol. Its IUPAC name is 2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID3137883
Molecular FormulaC18H16IN3O5S
Molecular Weight513.31 g/mol
Exact Mass512.99
IUPAC Name2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(I)c1O
InChIInChI=1S/C18H16IN3O5S/c1-2-27-16-9-11(8-15(19)17(16)23)7-12(10-20)18(24)22-13-3-5-14(6-4-13)28(21,25)26/h3-9,23H,2H2,1H3,(H,22,24)(H2,21,25,26)
InChIKeyPJZVGQUOYVWZMR-UHFFFAOYSA-N
XLogP2.59
TPSA142.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.31
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-4-hydroxy-5-iodophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234567
(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 1362798
(Z)-2-cyano-3-(3,4-diethoxy-5-iodophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 75409075
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405
[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate
CID 126071073
N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 5097863
(Z)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 7333310
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070943
[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126081327
2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070945
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21209303
[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126072402

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (CID 3137883) is 2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(I)c1O.
What is the InChIKey of 2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is PJZVGQUOYVWZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O5S/c1-2-27-16-9-11(8-15(19)17(16)23)7-12(10-20)18(24)22-13-3-5-14(6-4-13)28(21,25)26/h3-9,23H,2H2,1H3,(H,22,24)(H2,21,25,26).
What are the key properties of 2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 513.31 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 3137883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).