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

C20H21N3O5S — CID 7942120

IUPAC2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C20H21N3O5S/c1-27-17-7-3-4-8-18(17)28-15-20(24)22-10-12-23(13-11-22)29(25,26)19-9-5-2-6-16(19)14-21/h2-9H,10-13,15H2,1H3
InChIKeyOJRZLLVCTVNYFE-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.48
Rot. Bonds6

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

2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 7942120) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID7942120
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C20H21N3O5S/c1-27-17-7-3-4-8-18(17)28-15-20(24)22-10-12-23(13-11-22)29(25,26)19-9-5-2-6-16(19)14-21/h2-9H,10-13,15H2,1H3
InChIKeyOJRZLLVCTVNYFE-UHFFFAOYSA-N
XLogP1.48
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 2467591
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 2634554
2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55630194
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-(2-ethoxyphenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4812335
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26898924
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9240158
2-[4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110396125
2-(2-chlorophenoxy)-1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 26419289

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 7942120) is 2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile is COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is OJRZLLVCTVNYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-27-17-7-3-4-8-18(17)28-15-20(24)22-10-12-23(13-11-22)29(25,26)19-9-5-2-6-16(19)14-21/h2-9H,10-13,15H2,1H3.
What are the key properties of 2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 415.47 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 7942120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).