ethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate

C19H16Cl2N2O5S — CID 10411679

IUPACethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccccc1S(=O)(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N2O5S/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
InChIKeyCMUBGLVQTCCCJZ-UHFFFAOYSA-N
MW455.32 g/mol
LogP3.36
Rot. Bonds8

About ethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate

ethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate (PubChem CID 10411679) has the molecular formula C19H16Cl2N2O5S and a molecular weight of 455.32 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate
PubChem CID10411679
Molecular FormulaC19H16Cl2N2O5S
Molecular Weight455.32 g/mol
Exact Mass454.02
IUPAC Nameethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccccc1S(=O)(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N2O5S/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
InChIKeyCMUBGLVQTCCCJZ-UHFFFAOYSA-N
XLogP3.36
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.36
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 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate (CID 10411679) is ethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate is CCOC(=O)C(C#N)C(=O)c1ccccc1S(=O)(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate?
The InChIKey is CMUBGLVQTCCCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O5S/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 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate?
ethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate has a molecular weight of 455.32 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate is sourced from PubChem (CID 10411679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).