2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone

C22H31ClN2O4S — CID 55773325

IUPAC2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1C1CCCCC1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H31ClN2O4S/c23-18-6-7-21(20(14-18)17-4-2-1-3-5-17)29-15-22(26)25-11-9-24(10-12-25)19-8-13-30(27,28)16-19/h6-7,14,17,19H,1-5,8-13,15-16H2
InChIKeyQRBNNWOSHSOWBI-UHFFFAOYSA-N
MW455.02 g/mol
LogP3.10
Rot. Bonds5

About 2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone

2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (PubChem CID 55773325) has the molecular formula C22H31ClN2O4S and a molecular weight of 455.02 g/mol. Its IUPAC name is 2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
PubChem CID55773325
Molecular FormulaC22H31ClN2O4S
Molecular Weight455.02 g/mol
Exact Mass454.17
IUPAC Name2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1C1CCCCC1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H31ClN2O4S/c23-18-6-7-21(20(14-18)17-4-2-1-3-5-17)29-15-22(26)25-11-9-24(10-12-25)19-8-13-30(27,28)16-19/h6-7,14,17,19H,1-5,8-13,15-16H2
InChIKeyQRBNNWOSHSOWBI-UHFFFAOYSA-N
XLogP3.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.02
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-chloro-2-cyclohexylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 78889023
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 30798448
(2R)-4-[2-(4-chloro-2-cyclohexylphenoxy)acetyl]morpholine-2-carboxamide
CID 94370840
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 8857660
2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24657146
ethyl 2-(4-chloro-2-cycloheptylphenoxy)acetate
CID 11688175
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
2-(4-chloro-2-cyclohexylphenoxy)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethanone
CID 125418862
6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55518521
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 16576471
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (CID 55773325) is 2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1C1CCCCC1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The InChIKey is QRBNNWOSHSOWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O4S/c23-18-6-7-21(20(14-18)17-4-2-1-3-5-17)29-15-22(26)25-11-9-24(10-12-25)19-8-13-30(27,28)16-19/h6-7,14,17,19H,1-5,8-13,15-16H2.
What are the key properties of 2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone has a molecular weight of 455.02 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55773325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).