1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea

C18H16BrFN6O4S — CID 134201161

IUPAC1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2cccnn2)cn1)c1cc(F)c(Br)cc1OC
InChIInChI=1S/C18H16BrFN6O4S/c1-21-18(27)26(14-9-13(20)12(19)8-15(14)30-2)17-6-5-11(10-22-17)31(28,29)25-16-4-3-7-23-24-16/h3-10H,1-2H3,(H,21,27)(H,24,25)
InChIKeyHWIPONNVDAJELX-UHFFFAOYSA-N
MW511.33 g/mol
LogP3.06
Rot. Bonds6

About 1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea

1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea (PubChem CID 134201161) has the molecular formula C18H16BrFN6O4S and a molecular weight of 511.33 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea
PubChem CID134201161
Molecular FormulaC18H16BrFN6O4S
Molecular Weight511.33 g/mol
Exact Mass510.01
IUPAC Name1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea
SMILESCNC(=O)N(c1ccc(S(=O)(=O)Nc2cccnn2)cn1)c1cc(F)c(Br)cc1OC
InChIInChI=1S/C18H16BrFN6O4S/c1-21-18(27)26(14-9-13(20)12(19)8-15(14)30-2)17-6-5-11(10-22-17)31(28,29)25-16-4-3-7-23-24-16/h3-10H,1-2H3,(H,21,27)(H,24,25)
InChIKeyHWIPONNVDAJELX-UHFFFAOYSA-N
XLogP3.06
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea?
The IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea (CID 134201161) is 1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea is CNC(=O)N(c1ccc(S(=O)(=O)Nc2cccnn2)cn1)c1cc(F)c(Br)cc1OC.
What is the InChIKey of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea?
The InChIKey is HWIPONNVDAJELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN6O4S/c1-21-18(27)26(14-9-13(20)12(19)8-15(14)30-2)17-6-5-11(10-22-17)31(28,29)25-16-4-3-7-23-24-16/h3-10H,1-2H3,(H,21,27)(H,24,25).
What are the key properties of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea?
1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea has a molecular weight of 511.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-3-methyl-1-[5-(pyridazin-3-ylsulfamoyl)-2-pyridinyl]urea is sourced from PubChem (CID 134201161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).