5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole

C17H16F2N4O2S — CID 1469806

IUPAC5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
SMILESO=S(=O)(c1ccccc1F)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIInChI=1S/C17H16F2N4O2S/c18-12-5-6-16-15(11-12)20-21-23(16)13-7-9-22(10-8-13)26(24,25)17-4-2-1-3-14(17)19/h1-6,11,13H,7-10H2
InChIKeyIQTFLZNPGUMXNT-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.74
Rot. Bonds3

About 5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole

5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole (PubChem CID 1469806) has the molecular formula C17H16F2N4O2S and a molecular weight of 378.40 g/mol. Its IUPAC name is 5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole.

Molecular Properties

Compound Name5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
PubChem CID1469806
Molecular FormulaC17H16F2N4O2S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole
SMILESO=S(=O)(c1ccccc1F)N1CCC(n2nnc3cc(F)ccc32)CC1
InChIInChI=1S/C17H16F2N4O2S/c18-12-5-6-16-15(11-12)20-21-23(16)13-7-9-22(10-8-13)26(24,25)17-4-2-1-3-14(17)19/h1-6,11,13H,7-10H2
InChIKeyIQTFLZNPGUMXNT-UHFFFAOYSA-N
XLogP2.74
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole?
The IUPAC name of 5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole (CID 1469806) is 5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole.
What is the SMILES notation for 5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole?
The canonical SMILES for 5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole is O=S(=O)(c1ccccc1F)N1CCC(n2nnc3cc(F)ccc32)CC1.
What is the InChIKey of 5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole?
The InChIKey is IQTFLZNPGUMXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O2S/c18-12-5-6-16-15(11-12)20-21-23(16)13-7-9-22(10-8-13)26(24,25)17-4-2-1-3-14(17)19/h1-6,11,13H,7-10H2.
What are the key properties of 5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole?
5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole has a molecular weight of 378.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]benzotriazole is sourced from PubChem (CID 1469806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).