2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone

C21H23ClN2O4S — CID 16583538

IUPAC2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O4S/c1-17-15-19(22)7-8-20(17)28-16-21(25)23-10-12-24(13-11-23)29(26,27)14-9-18-5-3-2-4-6-18/h2-9,14-15H,10-13,16H2,1H3/b14-9+
InChIKeyPZCIFXVFSPFAPQ-NTEUORMPSA-N
MW434.95 g/mol
LogP3.17
Rot. Bonds6

About 2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone

2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 16583538) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID16583538
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O4S/c1-17-15-19(22)7-8-20(17)28-16-21(25)23-10-12-24(13-11-23)29(26,27)14-9-18-5-3-2-4-6-18/h2-9,14-15H,10-13,16H2,1H3/b14-9+
InChIKeyPZCIFXVFSPFAPQ-NTEUORMPSA-N
XLogP3.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-fluorophenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 2579941
4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502691
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4795383
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26381433
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 4779705
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-(4-chlorophenyl)sulfanyl-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 74285453

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone (CID 16583538) is 2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is PZCIFXVFSPFAPQ-NTEUORMPSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-17-15-19(22)7-8-20(17)28-16-21(25)23-10-12-24(13-11-23)29(26,27)14-9-18-5-3-2-4-6-18/h2-9,14-15H,10-13,16H2,1H3/b14-9+.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone?
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 434.95 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 16583538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).