4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide

C17H16ClFN4O5S — CID 72949615

IUPAC4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide
SMILESCC(C)COc1ncc(Oc2cc(F)c(C(=O)NS(N)(=O)=O)cc2C#N)cc1Cl
InChIInChI=1S/C17H16ClFN4O5S/c1-9(2)8-27-17-13(18)4-11(7-22-17)28-15-5-14(19)12(3-10(15)6-20)16(24)23-29(21,25)26/h3-5,7,9H,8H2,1-2H3,(H,23,24)(H2,21,25,26)
InChIKeyDRPFRRWBUGGKSJ-UHFFFAOYSA-N
MW442.86 g/mol
LogP2.51
Rot. Bonds7

About 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide

4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide (PubChem CID 72949615) has the molecular formula C17H16ClFN4O5S and a molecular weight of 442.86 g/mol. Its IUPAC name is 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide.

Molecular Properties

Compound Name4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide
PubChem CID72949615
Molecular FormulaC17H16ClFN4O5S
Molecular Weight442.86 g/mol
Exact Mass442.05
IUPAC Name4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide
SMILESCC(C)COc1ncc(Oc2cc(F)c(C(=O)NS(N)(=O)=O)cc2C#N)cc1Cl
InChIInChI=1S/C17H16ClFN4O5S/c1-9(2)8-27-17-13(18)4-11(7-22-17)28-15-5-14(19)12(3-10(15)6-20)16(24)23-29(21,25)26/h3-5,7,9H,8H2,1-2H3,(H,23,24)(H2,21,25,26)
InChIKeyDRPFRRWBUGGKSJ-UHFFFAOYSA-N
XLogP2.51
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide?
The IUPAC name of 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide (CID 72949615) is 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide.
What is the SMILES notation for 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide?
The canonical SMILES for 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide is CC(C)COc1ncc(Oc2cc(F)c(C(=O)NS(N)(=O)=O)cc2C#N)cc1Cl.
What is the InChIKey of 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide?
The InChIKey is DRPFRRWBUGGKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O5S/c1-9(2)8-27-17-13(18)4-11(7-22-17)28-15-5-14(19)12(3-10(15)6-20)16(24)23-29(21,25)26/h3-5,7,9H,8H2,1-2H3,(H,23,24)(H2,21,25,26).
What are the key properties of 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide?
4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide has a molecular weight of 442.86 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyano-2-fluoro-N-sulfamoylbenzamide is sourced from PubChem (CID 72949615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).