1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone

C19H21N3O6S — CID 55360118

IUPAC1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21N3O6S/c23-19(15-28-14-16-5-2-1-3-6-16)20-9-11-21(12-10-20)29(26,27)18-8-4-7-17(13-18)22(24)25/h1-8,13H,9-12,14-15H2
InChIKeyUBWGDYQCOYZKEO-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.64
Rot. Bonds7

About 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone

1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 55360118) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID55360118
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21N3O6S/c23-19(15-28-14-16-5-2-1-3-6-16)20-9-11-21(12-10-20)29(26,27)18-8-4-7-17(13-18)22(24)25/h1-8,13H,9-12,14-15H2
InChIKeyUBWGDYQCOYZKEO-UHFFFAOYSA-N
XLogP1.64
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.64
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-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone 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

2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 34124023
3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60596051
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 26868119
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46608443
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 39968648
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38699951
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797282
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326660

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone (CID 55360118) is 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is UBWGDYQCOYZKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c23-19(15-28-14-16-5-2-1-3-6-16)20-9-11-21(12-10-20)29(26,27)18-8-4-7-17(13-18)22(24)25/h1-8,13H,9-12,14-15H2.
What are the key properties of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone?
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 419.46 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 55360118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).