1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine

C19H21N3O4S — CID 1379100

IUPAC1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O4S/c23-22(24)18-8-10-19(11-9-18)27(25,26)21-15-13-20(14-16-21)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2/b7-4+
InChIKeyFJKNPJWTEZBBKX-QPJJXVBHSA-N
MW387.46 g/mol
LogP2.61
Rot. Bonds6

About 1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine

1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 1379100) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID1379100
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O4S/c23-22(24)18-8-10-19(11-9-18)27(25,26)21-15-13-20(14-16-21)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2/b7-4+
InChIKeyFJKNPJWTEZBBKX-QPJJXVBHSA-N
XLogP2.61
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.61
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-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 1379100) is 1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is FJKNPJWTEZBBKX-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-22(24)18-8-10-19(11-9-18)27(25,26)21-15-13-20(14-16-21)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2/b7-4+.
What are the key properties of 1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 387.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 1379100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).