3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide

C16H17F3N4O4S — CID 122516834

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NCCS(N)(=O)=O)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N4O4S/c17-16(18,19)13-6-10(9-20)7-14(23-13)27-12-3-1-2-11(8-12)15(24)22-4-5-28(21,25)26/h1-3,6-8H,4-5,9,20H2,(H,22,24)(H2,21,25,26)
InChIKeyLIDBMZYKSAXTQG-UHFFFAOYSA-N
MW418.40 g/mol
LogP1.37
Rot. Bonds7

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide (PubChem CID 122516834) has the molecular formula C16H17F3N4O4S and a molecular weight of 418.40 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide
PubChem CID122516834
Molecular FormulaC16H17F3N4O4S
Molecular Weight418.40 g/mol
Exact Mass418.09
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide
SMILESNCc1cc(Oc2cccc(C(=O)NCCS(N)(=O)=O)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N4O4S/c17-16(18,19)13-6-10(9-20)7-14(23-13)27-12-3-1-2-11(8-12)15(24)22-4-5-28(21,25)26/h1-3,6-8H,4-5,9,20H2,(H,22,24)(H2,21,25,26)
InChIKeyLIDBMZYKSAXTQG-UHFFFAOYSA-N
XLogP1.37
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide (CID 122516834) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide is NCc1cc(Oc2cccc(C(=O)NCCS(N)(=O)=O)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide?
The InChIKey is LIDBMZYKSAXTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4S/c17-16(18,19)13-6-10(9-20)7-14(23-13)27-12-3-1-2-11(8-12)15(24)22-4-5-28(21,25)26/h1-3,6-8H,4-5,9,20H2,(H,22,24)(H2,21,25,26).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide has a molecular weight of 418.40 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2-sulfamoylethyl)benzamide is sourced from PubChem (CID 122516834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).