2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile

C19H19N3O4S — CID 2634554

IUPAC2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19N3O4S/c20-14-16-6-4-5-9-18(16)26-15-19(23)21-10-12-22(13-11-21)27(24,25)17-7-2-1-3-8-17/h1-9H,10-13,15H2
InChIKeyAVUQYOQFNNGNAA-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.47
Rot. Bonds5

About 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile

2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 2634554) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID2634554
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19N3O4S/c20-14-16-6-4-5-9-18(16)26-15-19(23)21-10-12-22(13-11-21)27(24,25)17-7-2-1-3-8-17/h1-9H,10-13,15H2
InChIKeyAVUQYOQFNNGNAA-UHFFFAOYSA-N
XLogP1.47
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.47
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-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 2467591
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9011525
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 7931291
2-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethoxy]benzonitrile
CID 4885426
2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile
CID 56813489
2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 38607341
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 2710685
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115746379

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile (CID 2634554) is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is AVUQYOQFNNGNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c20-14-16-6-4-5-9-18(16)26-15-19(23)21-10-12-22(13-11-21)27(24,25)17-7-2-1-3-8-17/h1-9H,10-13,15H2.
What are the key properties of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 385.45 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 2634554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).