ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate

C22H18ClN5O4S — CID 992625

IUPACethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C22H18ClN5O4S/c1-2-32-21(29)18-13-26-19-9-4-14(23)12-17(19)20(18)27-15-5-7-16(8-6-15)33(30,31)28-22-24-10-3-11-25-22/h3-13H,2H2,1H3,(H,26,27)(H,24,25,28)
InChIKeyRVEYOCHTYPBJJV-UHFFFAOYSA-N
MW483.94 g/mol
LogP4.40
Rot. Bonds7

About ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate

ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate (PubChem CID 992625) has the molecular formula C22H18ClN5O4S and a molecular weight of 483.94 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate
PubChem CID992625
Molecular FormulaC22H18ClN5O4S
Molecular Weight483.94 g/mol
Exact Mass483.08
IUPAC Nameethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C22H18ClN5O4S/c1-2-32-21(29)18-13-26-19-9-4-14(23)12-17(19)20(18)27-15-5-7-16(8-6-15)33(30,31)28-22-24-10-3-11-25-22/h3-13H,2H2,1H3,(H,26,27)(H,24,25,28)
InChIKeyRVEYOCHTYPBJJV-UHFFFAOYSA-N
XLogP4.40
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate (CID 992625) is ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate?
The InChIKey is RVEYOCHTYPBJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4S/c1-2-32-21(29)18-13-26-19-9-4-14(23)12-17(19)20(18)27-15-5-7-16(8-6-15)33(30,31)28-22-24-10-3-11-25-22/h3-13H,2H2,1H3,(H,26,27)(H,24,25,28).
What are the key properties of ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate?
ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate has a molecular weight of 483.94 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate is sourced from PubChem (CID 992625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).