2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile

C20H22FN3O4S — CID 4847286

IUPAC2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(CC(O)COc2ccccc2F)CC1
InChIInChI=1S/C20H22FN3O4S/c21-18-6-2-3-7-19(18)28-15-17(25)14-23-9-11-24(12-10-23)29(26,27)20-8-4-1-5-16(20)13-22/h1-8,17,25H,9-12,14-15H2
InChIKeyYAABEDLUIBOIPL-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.44
Rot. Bonds7

About 2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 4847286) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID4847286
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(CC(O)COc2ccccc2F)CC1
InChIInChI=1S/C20H22FN3O4S/c21-18-6-2-3-7-19(18)28-15-17(25)14-23-9-11-24(12-10-23)29(26,27)20-8-4-1-5-16(20)13-22/h1-8,17,25H,9-12,14-15H2
InChIKeyYAABEDLUIBOIPL-UHFFFAOYSA-N
XLogP1.44
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile (CID 4847286) is 2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(CC(O)COc2ccccc2F)CC1.
What is the InChIKey of 2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is YAABEDLUIBOIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c21-18-6-2-3-7-19(18)28-15-17(25)14-23-9-11-24(12-10-23)29(26,27)20-8-4-1-5-16(20)13-22/h1-8,17,25H,9-12,14-15H2.
What are the key properties of 2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 419.48 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 4847286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).