methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

C26H21BrN2O7S — CID 126072203

IUPACmethyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc(Br)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21BrN2O7S/c1-3-35-23-15-17(14-22(27)24(23)36-37(32,33)21-7-5-4-6-8-21)13-19(16-28)25(30)29-20-11-9-18(10-12-20)26(31)34-2/h4-15H,3H2,1-2H3,(H,29,30)/b19-13+
InChIKeyNPVYYUCUWIFJFP-CPNJWEJPSA-N
MW585.43 g/mol
LogP4.95
Rot. Bonds9

About methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 126072203) has the molecular formula C26H21BrN2O7S and a molecular weight of 585.43 g/mol. Its IUPAC name is methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID126072203
Molecular FormulaC26H21BrN2O7S
Molecular Weight585.43 g/mol
Exact Mass584.03
IUPAC Namemethyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc(Br)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21BrN2O7S/c1-3-35-23-15-17(14-22(27)24(23)36-37(32,33)21-7-5-4-6-8-21)13-19(16-28)25(30)29-20-11-9-18(10-12-20)26(31)34-2/h4-15H,3H2,1-2H3,(H,29,30)/b19-13+
InChIKeyNPVYYUCUWIFJFP-CPNJWEJPSA-N
XLogP4.95
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126081327
[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126074075
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-iodo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126077374
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126047149
[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126073820
[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126072402
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126055793
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126223904
methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 2350340

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 126072203) is methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)OC)cc2)cc(Br)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is NPVYYUCUWIFJFP-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H21BrN2O7S/c1-3-35-23-15-17(14-22(27)24(23)36-37(32,33)21-7-5-4-6-8-21)13-19(16-28)25(30)29-20-11-9-18(10-12-20)26(31)34-2/h4-15H,3H2,1-2H3,(H,29,30)/b19-13+.
What are the key properties of methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 585.43 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126072203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).