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

C19H18FN3O4S — CID 2467591

IUPAC2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccccc2F)CC1
InChIInChI=1S/C19H18FN3O4S/c20-16-6-2-3-7-17(16)27-14-19(24)22-9-11-23(12-10-22)28(25,26)18-8-4-1-5-15(18)13-21/h1-8H,9-12,14H2
InChIKeyAGHLLXOYSOHGGB-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.61
Rot. Bonds5

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

2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 2467591) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID2467591
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Name2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccccc2F)CC1
InChIInChI=1S/C19H18FN3O4S/c20-16-6-2-3-7-17(16)27-14-19(24)22-9-11-23(12-10-22)28(25,26)18-8-4-1-5-15(18)13-21/h1-8H,9-12,14H2
InChIKeyAGHLLXOYSOHGGB-UHFFFAOYSA-N
XLogP1.61
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 2634554
2-(2-ethoxyphenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4812335
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 71904240
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9011525
2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55630194
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
5-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 16615975
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 2467591) is 2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccccc2F)CC1.
What is the InChIKey of 2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is AGHLLXOYSOHGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c20-16-6-2-3-7-17(16)27-14-19(24)22-9-11-23(12-10-22)28(25,26)18-8-4-1-5-15(18)13-21/h1-8H,9-12,14H2.
What are the key properties of 2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 403.44 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 2467591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).