ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate

C16H16ClFN4O6S — CID 54536768

IUPACethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
SMILESCCOC(=O)c1cccc(CF)c1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1
InChIInChI=1S/C16H16ClFN4O6S/c1-3-28-14(23)10-6-4-5-9(8-18)13(10)29(25,26)22-16(24)21-15-19-11(17)7-12(20-15)27-2/h4-7H,3,8H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyZAIDHYKXQDFAOB-UHFFFAOYSA-N
MW446.84 g/mol
LogP2.30
Rot. Bonds7

About ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate

ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate (PubChem CID 54536768) has the molecular formula C16H16ClFN4O6S and a molecular weight of 446.84 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
PubChem CID54536768
Molecular FormulaC16H16ClFN4O6S
Molecular Weight446.84 g/mol
Exact Mass446.05
IUPAC Nameethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
SMILESCCOC(=O)c1cccc(CF)c1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1
InChIInChI=1S/C16H16ClFN4O6S/c1-3-28-14(23)10-6-4-5-9(8-18)13(10)29(25,26)22-16(24)21-15-19-11(17)7-12(20-15)27-2/h4-7H,3,8H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyZAIDHYKXQDFAOB-UHFFFAOYSA-N
XLogP2.30
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.84
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 14721641
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate
CID 162370964
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methoxypyrazole-4-carboxylate
CID 139620302
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
CID 19377403
ethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364395
ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate
CID 19839496
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea
CID 14723214
ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate
CID 3094128
[3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-benzothiophen-2-yl] ethyl carbonate
CID 70483799
ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155567683
1-[2-chloro-6-(2-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 67825201

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate?
The IUPAC name of ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate (CID 54536768) is ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate?
The canonical SMILES for ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate is CCOC(=O)c1cccc(CF)c1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1.
What is the InChIKey of ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate?
The InChIKey is ZAIDHYKXQDFAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O6S/c1-3-28-14(23)10-6-4-5-9(8-18)13(10)29(25,26)22-16(24)21-15-19-11(17)7-12(20-15)27-2/h4-7H,3,8H2,1-2H3,(H2,19,20,21,22,24).
What are the key properties of ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate?
ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate has a molecular weight of 446.84 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate is sourced from PubChem (CID 54536768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).