ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate

C24H23N5O4S — CID 1190499

IUPACethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)c(C)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C24H23N5O4S/c1-4-33-23(30)20-14-27-21-16(3)15(2)6-11-19(21)22(20)28-17-7-9-18(10-8-17)34(31,32)29-24-25-12-5-13-26-24/h5-14H,4H2,1-3H3,(H,27,28)(H,25,26,29)
InChIKeyMDERRFFRKIETRV-UHFFFAOYSA-N
MW477.55 g/mol
LogP4.36
Rot. Bonds7

About ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate

ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate (PubChem CID 1190499) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate
PubChem CID1190499
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Nameethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)c(C)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C24H23N5O4S/c1-4-33-23(30)20-14-27-21-16(3)15(2)6-11-19(21)22(20)28-17-7-9-18(10-8-17)34(31,32)29-24-25-12-5-13-26-24/h5-14H,4H2,1-3H3,(H,27,28)(H,25,26,29)
InChIKeyMDERRFFRKIETRV-UHFFFAOYSA-N
XLogP4.36
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate?
The IUPAC name of ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate (CID 1190499) is ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(C)c(C)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate?
The InChIKey is MDERRFFRKIETRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-4-33-23(30)20-14-27-21-16(3)15(2)6-11-19(21)22(20)28-17-7-9-18(10-8-17)34(31,32)29-24-25-12-5-13-26-24/h5-14H,4H2,1-3H3,(H,27,28)(H,25,26,29).
What are the key properties of ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate?
ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate has a molecular weight of 477.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dimethyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]quinoline-3-carboxylate is sourced from PubChem (CID 1190499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).