ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate

C19H16BrClN2O5S — CID 10074685

IUPACethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccccc1S(=O)(=O)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C19H16BrClN2O5S/c1-2-28-19(25)15(10-22)18(24)14-5-3-4-6-17(14)29(26,27)23-11-12-7-8-13(20)9-16(12)21/h3-9,15,23H,2,11H2,1H3
InChIKeyNQWLPIKWABDGIY-UHFFFAOYSA-N
MW499.77 g/mol
LogP3.47
Rot. Bonds8

About ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate

ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate (PubChem CID 10074685) has the molecular formula C19H16BrClN2O5S and a molecular weight of 499.77 g/mol. Its IUPAC name is ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate
PubChem CID10074685
Molecular FormulaC19H16BrClN2O5S
Molecular Weight499.77 g/mol
Exact Mass497.97
IUPAC Nameethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccccc1S(=O)(=O)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C19H16BrClN2O5S/c1-2-28-19(25)15(10-22)18(24)14-5-3-4-6-17(14)29(26,27)23-11-12-7-8-13(20)9-16(12)21/h3-9,15,23H,2,11H2,1H3
InChIKeyNQWLPIKWABDGIY-UHFFFAOYSA-N
XLogP3.47
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.77
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate (CID 10074685) is ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate is CCOC(=O)C(C#N)C(=O)c1ccccc1S(=O)(=O)NCc1ccc(Br)cc1Cl.
What is the InChIKey of ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate?
The InChIKey is NQWLPIKWABDGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O5S/c1-2-28-19(25)15(10-22)18(24)14-5-3-4-6-17(14)29(26,27)23-11-12-7-8-13(20)9-16(12)21/h3-9,15,23H,2,11H2,1H3.
What are the key properties of ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate?
ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate has a molecular weight of 499.77 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-bromo-2-chlorophenyl)methylsulfamoyl]phenyl]-2-cyano-3-oxopropanoate is sourced from PubChem (CID 10074685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).