2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone

C22H25BrN2O4S — CID 112832503

IUPAC2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone
SMILESO=C(C(Oc1ccccc1Br)c1ccccc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H25BrN2O4S/c23-19-8-4-5-9-20(19)29-21(17-6-2-1-3-7-17)22(26)25-13-11-24(12-14-25)18-10-15-30(27,28)16-18/h1-9,18,21H,10-16H2
InChIKeyCEEJHNVISPVGOM-UHFFFAOYSA-N
MW493.42 g/mol
LogP2.90
Rot. Bonds5

About 2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone

2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone (PubChem CID 112832503) has the molecular formula C22H25BrN2O4S and a molecular weight of 493.42 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone
PubChem CID112832503
Molecular FormulaC22H25BrN2O4S
Molecular Weight493.42 g/mol
Exact Mass492.07
IUPAC Name2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone
SMILESO=C(C(Oc1ccccc1Br)c1ccccc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H25BrN2O4S/c23-19-8-4-5-9-20(19)29-21(17-6-2-1-3-7-17)22(26)25-13-11-24(12-14-25)18-10-15-30(27,28)16-18/h1-9,18,21H,10-16H2
InChIKeyCEEJHNVISPVGOM-UHFFFAOYSA-N
XLogP2.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 132992813
(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 52996944
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618864
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618855
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55914482
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 30639724
3-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 26004005

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone (CID 112832503) is 2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone is O=C(C(Oc1ccccc1Br)c1ccccc1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone?
The InChIKey is CEEJHNVISPVGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4S/c23-19-8-4-5-9-20(19)29-21(17-6-2-1-3-7-17)22(26)25-13-11-24(12-14-25)18-10-15-30(27,28)16-18/h1-9,18,21H,10-16H2.
What are the key properties of 2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone?
2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone has a molecular weight of 493.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 112832503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).