ethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate

C19H17FN2O5S — CID 10069776

IUPACethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccccc1S(=O)(=O)NCc1ccccc1F
InChIInChI=1S/C19H17FN2O5S/c1-2-27-19(24)15(11-21)18(23)14-8-4-6-10-17(14)28(25,26)22-12-13-7-3-5-9-16(13)20/h3-10,15,22H,2,12H2,1H3
InChIKeyNZJJUKMQMHGGQH-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.19
Rot. Bonds8

About ethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate

ethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate (PubChem CID 10069776) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate
PubChem CID10069776
Molecular FormulaC19H17FN2O5S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Nameethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccccc1S(=O)(=O)NCc1ccccc1F
InChIInChI=1S/C19H17FN2O5S/c1-2-27-19(24)15(11-21)18(23)14-8-4-6-10-17(14)28(25,26)22-12-13-7-3-5-9-16(13)20/h3-10,15,22H,2,12H2,1H3
InChIKeyNZJJUKMQMHGGQH-UHFFFAOYSA-N
XLogP2.19
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.19
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-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate (CID 10069776) is ethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate is CCOC(=O)C(C#N)C(=O)c1ccccc1S(=O)(=O)NCc1ccccc1F.
What is the InChIKey of ethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate?
The InChIKey is NZJJUKMQMHGGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5S/c1-2-27-19(24)15(11-21)18(23)14-8-4-6-10-17(14)28(25,26)22-12-13-7-3-5-9-16(13)20/h3-10,15,22H,2,12H2,1H3.
What are the key properties of ethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate?
ethyl 2-cyano-3-[2-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate has a molecular weight of 404.42 g/mol, XLogP of 2.19, 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-fluorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate is sourced from PubChem (CID 10069776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).