2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile

C19H17F2N3O3S — CID 86636717

IUPAC2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CON=C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C19H17F2N3O3S/c20-16-2-4-18(5-3-16)28(25,26)24-9-7-17(8-10-24)23-27-13-14-1-6-19(21)15(11-14)12-22/h1-6,11H,7-10,13H2
InChIKeyYWYJNMYGLOLFAS-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.19
Rot. Bonds5

About 2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile

2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile (PubChem CID 86636717) has the molecular formula C19H17F2N3O3S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
PubChem CID86636717
Molecular FormulaC19H17F2N3O3S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CON=C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C19H17F2N3O3S/c20-16-2-4-18(5-3-16)28(25,26)24-9-7-17(8-10-24)23-27-13-14-1-6-19(21)15(11-14)12-22/h1-6,11H,7-10,13H2
InChIKeyYWYJNMYGLOLFAS-UHFFFAOYSA-N
XLogP3.19
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile (CID 86636717) is 2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile is N#Cc1cc(CON=C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile?
The InChIKey is YWYJNMYGLOLFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S/c20-16-2-4-18(5-3-16)28(25,26)24-9-7-17(8-10-24)23-27-13-14-1-6-19(21)15(11-14)12-22/h1-6,11H,7-10,13H2.
What are the key properties of 2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile?
2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile has a molecular weight of 405.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[1-(4-fluorophenyl)sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 86636717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).