1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one

C19H21N3O5S — CID 7921441

IUPAC1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O5S/c23-19(11-6-16-4-2-1-3-5-16)20-12-14-21(15-13-20)28(26,27)18-9-7-17(8-10-18)22(24)25/h1-5,7-10H,6,11-15H2
InChIKeyQZIPZYHICYXOCS-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.06
Rot. Bonds6

About 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one

1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 7921441) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one
PubChem CID7921441
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O5S/c23-19(11-6-16-4-2-1-3-5-16)20-12-14-21(15-13-20)28(26,27)18-9-7-17(8-10-18)22(24)25/h1-5,7-10H,6,11-15H2
InChIKeyQZIPZYHICYXOCS-UHFFFAOYSA-N
XLogP2.06
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one 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

N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1339985
N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 56954220
1-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 1151501
N-[4-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1151697
2-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 1346615
[1-(4-Nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2933876
Cyclohexanecarboxylic acid [1-(3-nitro-benzenesulfonyl)-piperidin-4-yl]-amide
CID 3218809
2-(2-Bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4800542
(3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925144
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 9495986
2-(4-Nitro-phenyl)-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 9864023
(R)-1-(4-nitrophenylsulfonyl)-N-((R,S)-1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 11849751

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one (CID 7921441) is 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is QZIPZYHICYXOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-19(11-6-16-4-2-1-3-5-16)20-12-14-21(15-13-20)28(26,27)18-9-7-17(8-10-18)22(24)25/h1-5,7-10H,6,11-15H2.
What are the key properties of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one?
1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 403.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 7921441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).