3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide

C24H23FN4O3S — CID 71720585

IUPAC3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide
SMILESCN1CCC(c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)CC1
InChIInChI=1S/C24H23FN4O3S/c1-29-11-9-17(10-12-29)18-3-2-4-21(13-18)32-23-7-6-22(14-19(23)15-26)33(30,31)28-24-8-5-20(25)16-27-24/h2-8,13-14,16-17H,9-12H2,1H3,(H,27,28)
InChIKeySLKIBDHEKKQXIW-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.49
Rot. Bonds6

About 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide

3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide (PubChem CID 71720585) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide
PubChem CID71720585
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide
SMILESCN1CCC(c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)CC1
InChIInChI=1S/C24H23FN4O3S/c1-29-11-9-17(10-12-29)18-3-2-4-21(13-18)32-23-7-6-22(14-19(23)15-26)33(30,31)28-24-8-5-20(25)16-27-24/h2-8,13-14,16-17H,9-12H2,1H3,(H,27,28)
InChIKeySLKIBDHEKKQXIW-UHFFFAOYSA-N
XLogP4.49
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide?
The IUPAC name of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide (CID 71720585) is 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide is CN1CCC(c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)CC1.
What is the InChIKey of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide?
The InChIKey is SLKIBDHEKKQXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-29-11-9-17(10-12-29)18-3-2-4-21(13-18)32-23-7-6-22(14-19(23)15-26)33(30,31)28-24-8-5-20(25)16-27-24/h2-8,13-14,16-17H,9-12H2,1H3,(H,27,28).
What are the key properties of 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide?
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide has a molecular weight of 466.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(1-methylpiperidin-4-yl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 71720585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).