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

C24H22FN5O4S — CID 1192565

IUPACethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C24H22FN5O4S/c1-4-34-23(31)20-13-26-21-10-5-16(25)12-19(21)22(20)29-17-6-8-18(9-7-17)35(32,33)30-24-27-14(2)11-15(3)28-24/h5-13H,4H2,1-3H3,(H,26,29)(H,27,28,30)
InChIKeyOCXRHBGYQRQFFX-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.50
Rot. Bonds7

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

ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate (PubChem CID 1192565) has the molecular formula C24H22FN5O4S and a molecular weight of 495.54 g/mol. Its IUPAC name is ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate
PubChem CID1192565
Molecular FormulaC24H22FN5O4S
Molecular Weight495.54 g/mol
Exact Mass495.14
IUPAC Nameethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C24H22FN5O4S/c1-4-34-23(31)20-13-26-21-10-5-16(25)12-19(21)22(20)29-17-6-8-18(9-7-17)35(32,33)30-24-27-14(2)11-15(3)28-24/h5-13H,4H2,1-3H3,(H,26,29)(H,27,28,30)
InChIKeyOCXRHBGYQRQFFX-UHFFFAOYSA-N
XLogP4.50
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-{[7-(2,4-Dimethoxypyrimidin-5-Yl)-3-Sulfamoylquinolin-4-Yl]amino}benzoic Acid
CID 57334939
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
Ethyl 7,8-dimethyl-4-({4-[(2-pyrimidinylamino)sulfonyl]phenyl}amino)-3-quinolinecarboxylate
CID 1190499
Ethyl 6,8-dimethyl-4-({4-[(2-pyrimidinylamino)sulfonyl]phenyl}amino)-3-quinolinecarboxylate
CID 1191916
Ethyl 4-[[2-(4-pyridyl)quinazolin-4-yl]amino]benzoate
CID 127027208
Ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162653067
Methyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1867461
Ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162657577
Ethyl 6-chloro-4-({4-[(2-pyrimidinylamino)sulfonyl]phenyl}amino)-3-quinolinecarboxylate
CID 992625
2-(4-methoxyphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]quinoline-4-carboxamide
CID 2330731
ethyl 2-({[(6-ethyl-5,5-dioxido-6H-pyrimido[5,4-c][2,1]benzothiazin-2-yl)thio]acetyl}amino)benzoate
CID 16025515
Ethyl 5-amino-2-methyl-4-(pyridin-4-yl)-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate
CID 44445184

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate (CID 1192565) is ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate?
The InChIKey is OCXRHBGYQRQFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4S/c1-4-34-23(31)20-13-26-21-10-5-16(25)12-19(21)22(20)29-17-6-8-18(9-7-17)35(32,33)30-24-27-14(2)11-15(3)28-24/h5-13H,4H2,1-3H3,(H,26,29)(H,27,28,30).
What are the key properties of ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate?
ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-6-fluoroquinoline-3-carboxylate has a molecular weight of 495.54 g/mol, XLogP of 4.50, 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]-6-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 1192565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).