[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

C20H20BrN3O5S — CID 46795796

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(Br)cc1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20BrN3O5S/c21-15-1-7-18(8-2-15)30-14-20(26)29-13-19(25)23-11-9-22(10-12-23)16-3-5-17(6-4-16)24(27)28/h1-8H,9-14H2
InChIKeyQBTBHMTVHSHHQF-UHFFFAOYSA-N
MW494.37 g/mol
LogP3.34
Rot. Bonds7

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 46795796) has the molecular formula C20H20BrN3O5S and a molecular weight of 494.37 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID46795796
Molecular FormulaC20H20BrN3O5S
Molecular Weight494.37 g/mol
Exact Mass493.03
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(Br)cc1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20BrN3O5S/c21-15-1-7-18(8-2-15)30-14-20(26)29-13-19(25)23-11-9-22(10-12-23)16-3-5-17(6-4-16)24(27)28/h1-8H,9-14H2
InChIKeyQBTBHMTVHSHHQF-UHFFFAOYSA-N
XLogP3.34
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132314
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 42983121
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2949592
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (CID 46795796) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is O=C(CSc1ccc(Br)cc1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is QBTBHMTVHSHHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O5S/c21-15-1-7-18(8-2-15)30-14-20(26)29-13-19(25)23-11-9-22(10-12-23)16-3-5-17(6-4-16)24(27)28/h1-8H,9-14H2.
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 494.37 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 46795796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).