2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile

C22H23N3O5S — CID 55467794

IUPAC2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(CC#N)cc3)CC2)c1
InChIInChI=1S/C22H23N3O5S/c1-17(26)19-3-2-4-21(15-19)31(28,29)25-13-11-24(12-14-25)22(27)16-30-20-7-5-18(6-8-20)9-10-23/h2-8,15H,9,11-14,16H2,1H3
InChIKeyXUUQPIWTIMCUCE-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.87
Rot. Bonds7

About 2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile

2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile (PubChem CID 55467794) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
PubChem CID55467794
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(CC#N)cc3)CC2)c1
InChIInChI=1S/C22H23N3O5S/c1-17(26)19-3-2-4-21(15-19)31(28,29)25-13-11-24(12-14-25)22(27)16-30-20-7-5-18(6-8-20)9-10-23/h2-8,15H,9,11-14,16H2,1H3
InChIKeyXUUQPIWTIMCUCE-UHFFFAOYSA-N
XLogP1.87
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 55401704
2-[4-(cyanomethyl)phenoxy]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55313139
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 18287130
2-(3-acetylphenoxy)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 9298679
3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 46488193
4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26869331
2-(4-acetyl-2-methoxyphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 27972483
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 7931291
4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 45417208
1-[3-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 110411301
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile (CID 55467794) is 2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile is CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(CC#N)cc3)CC2)c1.
What is the InChIKey of 2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
The InChIKey is XUUQPIWTIMCUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-17(26)19-3-2-4-21(15-19)31(28,29)25-13-11-24(12-14-25)22(27)16-30-20-7-5-18(6-8-20)9-10-23/h2-8,15H,9,11-14,16H2,1H3.
What are the key properties of 2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile has a molecular weight of 441.51 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetonitrile is sourced from PubChem (CID 55467794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).