3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile

C26H22N2O4S — CID 24732889

IUPAC3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCC(Oc3ccc(-c4cc5ccccc5o4)cc3)CC2)c1
InChIInChI=1S/C26H22N2O4S/c27-18-19-4-3-6-24(16-19)33(29,30)28-14-12-23(13-15-28)31-22-10-8-20(9-11-22)26-17-21-5-1-2-7-25(21)32-26/h1-11,16-17,23H,12-15H2
InChIKeyGYXNKIPSZSHAOK-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.20
Rot. Bonds5

About 3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile

3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 24732889) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID24732889
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCC(Oc3ccc(-c4cc5ccccc5o4)cc3)CC2)c1
InChIInChI=1S/C26H22N2O4S/c27-18-19-4-3-6-24(16-19)33(29,30)28-14-12-23(13-15-28)31-22-10-8-20(9-11-22)26-17-21-5-1-2-7-25(21)32-26/h1-11,16-17,23H,12-15H2
InChIKeyGYXNKIPSZSHAOK-UHFFFAOYSA-N
XLogP5.20
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile (CID 24732889) is 3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCC(Oc3ccc(-c4cc5ccccc5o4)cc3)CC2)c1.
What is the InChIKey of 3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is GYXNKIPSZSHAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c27-18-19-4-3-6-24(16-19)33(29,30)28-14-12-23(13-15-28)31-22-10-8-20(9-11-22)26-17-21-5-1-2-7-25(21)32-26/h1-11,16-17,23H,12-15H2.
What are the key properties of 3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile?
3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 458.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24732889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).