ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate

C25H22F3N5O4S — CID 23477202

IUPACethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C25H22F3N5O4S/c1-4-37-23(34)20-13-29-21-12-16(25(26,27)28)5-10-19(21)22(20)32-17-6-8-18(9-7-17)38(35,36)33-24-30-14(2)11-15(3)31-24/h5-13H,4H2,1-3H3,(H,29,32)(H,30,31,33)
InChIKeyFYUAZCVBBFIBOS-UHFFFAOYSA-N
MW545.54 g/mol
LogP5.38
Rot. Bonds7

About ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 23477202) has the molecular formula C25H22F3N5O4S and a molecular weight of 545.54 g/mol. Its IUPAC name is ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID23477202
Molecular FormulaC25H22F3N5O4S
Molecular Weight545.54 g/mol
Exact Mass545.13
IUPAC Nameethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C25H22F3N5O4S/c1-4-37-23(34)20-13-29-21-12-16(25(26,27)28)5-10-19(21)22(20)32-17-6-8-18(9-7-17)38(35,36)33-24-30-14(2)11-15(3)31-24/h5-13H,4H2,1-3H3,(H,29,32)(H,30,31,33)
InChIKeyFYUAZCVBBFIBOS-UHFFFAOYSA-N
XLogP5.38
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477214
ethyl 4-(2,5-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477181
ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477194
dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate
CID 23477154
ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 15992869
ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 122174413
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 59205201
ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
CID 122193391
ethyl 4-(4-acetamidoanilino)quinoline-3-carboxylate
CID 66715927
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate
CID 162621200
methyl 7-methyl-4-[4-(trifluoromethyl)anilino]-1,8-naphthyridine-3-carboxylate
CID 53132011

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate (CID 23477202) is ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is FYUAZCVBBFIBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4S/c1-4-37-23(34)20-13-29-21-12-16(25(26,27)28)5-10-19(21)22(20)32-17-6-8-18(9-7-17)38(35,36)33-24-30-14(2)11-15(3)31-24/h5-13H,4H2,1-3H3,(H,29,32)(H,30,31,33).
What are the key properties of ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 545.54 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 23477202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).