2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate

C20H21BrN4O6S — CID 6218604

IUPAC2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate
SMILESCOCCOC(=O)/C(C#N)=N/Nc1ccc(OC)c(S(=O)(=O)Nc2cc(C)ccc2Br)c1
InChIInChI=1S/C20H21BrN4O6S/c1-13-4-6-15(21)16(10-13)25-32(27,28)19-11-14(5-7-18(19)30-3)23-24-17(12-22)20(26)31-9-8-29-2/h4-7,10-11,23,25H,8-9H2,1-3H3/b24-17+
InChIKeyMGGPTZZOMZZPCA-JJIBRWJFSA-N
MW525.38 g/mol
LogP3.05
Rot. Bonds10

About 2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate

2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate (PubChem CID 6218604) has the molecular formula C20H21BrN4O6S and a molecular weight of 525.38 g/mol. Its IUPAC name is 2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate.

Molecular Properties

Compound Name2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate
PubChem CID6218604
Molecular FormulaC20H21BrN4O6S
Molecular Weight525.38 g/mol
Exact Mass524.04
IUPAC Name2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate
SMILESCOCCOC(=O)/C(C#N)=N/Nc1ccc(OC)c(S(=O)(=O)Nc2cc(C)ccc2Br)c1
InChIInChI=1S/C20H21BrN4O6S/c1-13-4-6-15(21)16(10-13)25-32(27,28)19-11-14(5-7-18(19)30-3)23-24-17(12-22)20(26)31-9-8-29-2/h4-7,10-11,23,25H,8-9H2,1-3H3/b24-17+
InChIKeyMGGPTZZOMZZPCA-JJIBRWJFSA-N
XLogP3.05
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]-2,2-dimethylpropanamide
CID 25335535
ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate
CID 6895831
N-[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 25472760
N-[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]thiophene-2-carboxamide
CID 26176103
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255
N-(2-fluoro-5-methylphenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 8514842
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
5-bromo-N-[2-(hydroxymethyl)-4-methylphenyl]-2-methoxybenzenesulfonamide
CID 3852204
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114842
2-[(2E)-2-cyano-2-[(2,4-dibromophenyl)hydrazinylidene]acetyl]oxyethyl 2-cyanoprop-2-enoate
CID 142180884
N-(2-bromo-4-methylphenyl)-2-methoxybenzenesulfonamide
CID 47104436

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate?
The IUPAC name of 2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate (CID 6218604) is 2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate.
What is the SMILES notation for 2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate?
The canonical SMILES for 2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate is COCCOC(=O)/C(C#N)=N/Nc1ccc(OC)c(S(=O)(=O)Nc2cc(C)ccc2Br)c1.
What is the InChIKey of 2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate?
The InChIKey is MGGPTZZOMZZPCA-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H21BrN4O6S/c1-13-4-6-15(21)16(10-13)25-32(27,28)19-11-14(5-7-18(19)30-3)23-24-17(12-22)20(26)31-9-8-29-2/h4-7,10-11,23,25H,8-9H2,1-3H3/b24-17+.
What are the key properties of 2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate?
2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate has a molecular weight of 525.38 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2E)-2-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]hydrazinylidene]-2-cyanoacetate is sourced from PubChem (CID 6218604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).