ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate

C21H21N3O5S — CID 18569785

IUPACethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc1
InChIInChI=1S/C21H21N3O5S/c1-2-29-21(26)17-8-10-18(11-9-17)30(27,28)22-14-15-24-20(25)13-12-19(23-24)16-6-4-3-5-7-16/h3-13,22H,2,14-15H2,1H3
InChIKeyHMQKEZFDQKDLID-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.07
Rot. Bonds8

About ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate

ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate (PubChem CID 18569785) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate
PubChem CID18569785
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Nameethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc1
InChIInChI=1S/C21H21N3O5S/c1-2-29-21(26)17-8-10-18(11-9-17)30(27,28)22-14-15-24-20(25)13-12-19(23-24)16-6-4-3-5-7-16/h3-13,22H,2,14-15H2,1H3
InChIKeyHMQKEZFDQKDLID-UHFFFAOYSA-N
XLogP2.07
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate (CID 18569785) is ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc1.
What is the InChIKey of ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate?
The InChIKey is HMQKEZFDQKDLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-2-29-21(26)17-8-10-18(11-9-17)30(27,28)22-14-15-24-20(25)13-12-19(23-24)16-6-4-3-5-7-16/h3-13,22H,2,14-15H2,1H3.
What are the key properties of ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate?
ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate has a molecular weight of 427.48 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylsulfamoyl]benzoate is sourced from PubChem (CID 18569785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).