3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

C23H19FN4O3S — CID 56646777

IUPAC3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C23H19FN4O3S/c24-19-9-7-18(8-10-19)21-5-2-6-22(26-21)23(29)27-11-13-28(14-12-27)32(30,31)20-4-1-3-17(15-20)16-25/h1-10,15H,11-14H2
InChIKeyXWQBSSXPKGIISU-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.91
Rot. Bonds4

About 3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 56646777) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID56646777
Molecular FormulaC23H19FN4O3S
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC Name3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C23H19FN4O3S/c24-19-9-7-18(8-10-19)21-5-2-6-22(26-21)23(29)27-11-13-28(14-12-27)32(30,31)20-4-1-3-17(15-20)16-25/h1-10,15H,11-14H2
InChIKeyXWQBSSXPKGIISU-UHFFFAOYSA-N
XLogP2.91
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (CID 56646777) is 3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(F)cc4)n3)CC2)c1.
What is the InChIKey of 3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is XWQBSSXPKGIISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c24-19-9-7-18(8-10-19)21-5-2-6-22(26-21)23(29)27-11-13-28(14-12-27)32(30,31)20-4-1-3-17(15-20)16-25/h1-10,15H,11-14H2.
What are the key properties of 3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 450.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 56646777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).