1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone

C19H21N3O5S — CID 167440244

IUPAC1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(S(=O)(=O)Cc3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21N3O5S/c1-15(23)20-9-11-21(12-10-20)18-8-7-17(13-19(18)22(24)25)28(26,27)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyMXGKZBCXOQUVOB-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.24
Rot. Bonds5

About 1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone

1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 167440244) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID167440244
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(S(=O)(=O)Cc3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21N3O5S/c1-15(23)20-9-11-21(12-10-20)18-8-7-17(13-19(18)22(24)25)28(26,27)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyMXGKZBCXOQUVOB-UHFFFAOYSA-N
XLogP2.24
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
[3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55770937
1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 46478705
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359185
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133332385
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone (CID 167440244) is 1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(S(=O)(=O)Cc3ccccc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is MXGKZBCXOQUVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-15(23)20-9-11-21(12-10-20)18-8-7-17(13-19(18)22(24)25)28(26,27)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 403.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 167440244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).