(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one

C21H24N2O3S — CID 9299320

IUPAC(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O3S/c1-18-7-9-19(10-8-18)11-12-21(24)22-13-15-23(16-14-22)27(25,26)17-20-5-3-2-4-6-20/h2-12H,13-17H2,1H3/b12-11+
InChIKeyUJEMMQUJJGKTLH-VAWYXSNFSA-N
MW384.50 g/mol
LogP2.68
Rot. Bonds5

About (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 9299320) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID9299320
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O3S/c1-18-7-9-19(10-8-18)11-12-21(24)22-13-15-23(16-14-22)27(25,26)17-20-5-3-2-4-6-20/h2-12H,13-17H2,1H3/b12-11+
InChIKeyUJEMMQUJJGKTLH-VAWYXSNFSA-N
XLogP2.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one (CID 9299320) is (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is UJEMMQUJJGKTLH-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-18-7-9-19(10-8-18)11-12-21(24)22-13-15-23(16-14-22)27(25,26)17-20-5-3-2-4-6-20/h2-12H,13-17H2,1H3/b12-11+.
What are the key properties of (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 384.50 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 9299320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).