[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C21H23N3O7S — CID 44623877

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O7S/c1-32(29,30)19-8-7-17(13-18(19)24(27)28)21(26)31-15-20(25)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyBAMDWHYCUTVTMK-UHFFFAOYSA-N
MW461.50 g/mol
LogP1.50
Rot. Bonds7

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 44623877) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID44623877
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O7S/c1-32(29,30)19-8-7-17(13-18(19)24(27)28)21(26)31-15-20(25)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyBAMDWHYCUTVTMK-UHFFFAOYSA-N
XLogP1.50
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
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-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 44623877) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is BAMDWHYCUTVTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-32(29,30)19-8-7-17(13-18(19)24(27)28)21(26)31-15-20(25)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 461.50 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 44623877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).