3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one

C18H17FN4O3S — CID 20956093

IUPAC3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17FN4O3S/c19-13-5-7-15(8-6-13)27(25,26)22-11-9-14(10-12-22)23-18(24)16-3-1-2-4-17(16)20-21-23/h1-8,14H,9-12H2
InChIKeyRUSSEJKZYLKTNQ-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.96
Rot. Bonds3

About 3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one

3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one (PubChem CID 20956093) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one
PubChem CID20956093
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17FN4O3S/c19-13-5-7-15(8-6-13)27(25,26)22-11-9-14(10-12-22)23-18(24)16-3-1-2-4-17(16)20-21-23/h1-8,14H,9-12H2
InChIKeyRUSSEJKZYLKTNQ-UHFFFAOYSA-N
XLogP1.96
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one (CID 20956093) is 3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one?
The InChIKey is RUSSEJKZYLKTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c19-13-5-7-15(8-6-13)27(25,26)22-11-9-14(10-12-22)23-18(24)16-3-1-2-4-17(16)20-21-23/h1-8,14H,9-12H2.
What are the key properties of 3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one?
3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one has a molecular weight of 388.42 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 20956093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).