[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate

C25H21IN2O6S — CID 126072402

IUPAC[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cc(I)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C25H21IN2O6S/c1-3-33-20-11-9-19(10-12-20)28-25(29)18(16-27)13-17-14-22(26)24(23(15-17)32-2)34-35(30,31)21-7-5-4-6-8-21/h4-15H,3H2,1-2H3,(H,28,29)/b18-13+
InChIKeyJTYBADMKKBZWQX-QGOAFFKASA-N
MW604.42 g/mol
LogP5.01
Rot. Bonds9

About [4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate

[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate (PubChem CID 126072402) has the molecular formula C25H21IN2O6S and a molecular weight of 604.42 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
PubChem CID126072402
Molecular FormulaC25H21IN2O6S
Molecular Weight604.42 g/mol
Exact Mass604.02
IUPAC Name[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cc(I)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C25H21IN2O6S/c1-3-33-20-11-9-19(10-12-20)28-25(29)18(16-27)13-17-14-22(26)24(23(15-17)32-2)34-35(30,31)21-7-5-4-6-8-21/h4-15H,3H2,1-2H3,(H,28,29)/b18-13+
InChIKeyJTYBADMKKBZWQX-QGOAFFKASA-N
XLogP5.01
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-iodo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126077374
[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126074075
[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126073820
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate
CID 126071073
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126072203
2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 2865549
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126262699
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 5097863
[2-chloro-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126073651

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate (CID 126072402) is [4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate is CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(I)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate?
The InChIKey is JTYBADMKKBZWQX-QGOAFFKASA-N. The full InChI is InChI=1S/C25H21IN2O6S/c1-3-33-20-11-9-19(10-12-20)28-25(29)18(16-27)13-17-14-22(26)24(23(15-17)32-2)34-35(30,31)21-7-5-4-6-8-21/h4-15H,3H2,1-2H3,(H,28,29)/b18-13+.
What are the key properties of [4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate?
[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate has a molecular weight of 604.42 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126072402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).