[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate

C20H21N3O7S — CID 44623862

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O7S/c1-31(28,29)18-8-7-15(13-17(18)23(26)27)20(25)30-14-19(24)22-11-9-21(10-12-22)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyPJPNJBQLHZDAMO-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.50
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 44623862) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID44623862
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O7S/c1-31(28,29)18-8-7-15(13-17(18)23(26)27)20(25)30-14-19(24)22-11-9-21(10-12-22)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyPJPNJBQLHZDAMO-UHFFFAOYSA-N
XLogP1.50
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 44623862) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is PJPNJBQLHZDAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-31(28,29)18-8-7-15(13-17(18)23(26)27)20(25)30-14-19(24)22-11-9-21(10-12-22)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 447.47 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 44623862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).