1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C16H16Cl2N8O3S — CID 174221977

IUPAC1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCNS(=O)(=O)c1cc(Cl)c(NC(=O)NC(C)c2ncnn2-c2ncccn2)cc1Cl
InChIInChI=1S/C16H16Cl2N8O3S/c1-9(14-22-8-23-26(14)15-20-4-3-5-21-15)24-16(27)25-12-6-11(18)13(7-10(12)17)30(28,29)19-2/h3-9,19H,1-2H3,(H2,24,25,27)
InChIKeyQJBAUJULUQZHBJ-UHFFFAOYSA-N
MW471.33 g/mol
LogP2.15
Rot. Bonds6

About 1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 174221977) has the molecular formula C16H16Cl2N8O3S and a molecular weight of 471.33 g/mol. Its IUPAC name is 1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID174221977
Molecular FormulaC16H16Cl2N8O3S
Molecular Weight471.33 g/mol
Exact Mass470.04
IUPAC Name1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCNS(=O)(=O)c1cc(Cl)c(NC(=O)NC(C)c2ncnn2-c2ncccn2)cc1Cl
InChIInChI=1S/C16H16Cl2N8O3S/c1-9(14-22-8-23-26(14)15-20-4-3-5-21-15)24-16(27)25-12-6-11(18)13(7-10(12)17)30(28,29)19-2/h3-9,19H,1-2H3,(H2,24,25,27)
InChIKeyQJBAUJULUQZHBJ-UHFFFAOYSA-N
XLogP2.15
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 174221977) is 1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is CNS(=O)(=O)c1cc(Cl)c(NC(=O)NC(C)c2ncnn2-c2ncccn2)cc1Cl.
What is the InChIKey of 1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is QJBAUJULUQZHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N8O3S/c1-9(14-22-8-23-26(14)15-20-4-3-5-21-15)24-16(27)25-12-6-11(18)13(7-10(12)17)30(28,29)19-2/h3-9,19H,1-2H3,(H2,24,25,27).
What are the key properties of 1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 471.33 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 174221977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).