[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate

C24H27N3O6S — CID 55405518

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
SMILESO=C(OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1SCC1CCCO1
InChIInChI=1S/C24H27N3O6S/c28-23(26-13-11-25(12-14-26)18-7-9-19(10-8-18)27(30)31)16-33-24(29)21-5-1-2-6-22(21)34-17-20-4-3-15-32-20/h1-2,5-10,20H,3-4,11-17H2
InChIKeyGVGJIWFZZFCISC-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.37
Rot. Bonds8

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate (PubChem CID 55405518) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
PubChem CID55405518
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
SMILESO=C(OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1SCC1CCCO1
InChIInChI=1S/C24H27N3O6S/c28-23(26-13-11-25(12-14-26)18-7-9-19(10-8-18)27(30)31)16-33-24(29)21-5-1-2-6-22(21)34-17-20-4-3-15-32-20/h1-2,5-10,20H,3-4,11-17H2
InChIKeyGVGJIWFZZFCISC-UHFFFAOYSA-N
XLogP3.37
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55425589
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733478
4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720990
[2-(N-methylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733083
[2-(N-methylanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733089
2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 60565287
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733768
N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9328245
2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 86825172
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 24604382
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate (CID 55405518) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate is O=C(OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1SCC1CCCO1.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The InChIKey is GVGJIWFZZFCISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c28-23(26-13-11-25(12-14-26)18-7-9-19(10-8-18)27(30)31)16-33-24(29)21-5-1-2-6-22(21)34-17-20-4-3-15-32-20/h1-2,5-10,20H,3-4,11-17H2.
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate has a molecular weight of 485.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 55405518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).