[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate

C19H25N3O4S3 — CID 16565003

IUPAC[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)cc1
InChIInChI=1S/C19H25N3O4S3/c1-15(23)16-4-6-17(7-5-16)29(25,26)22-12-10-20(11-13-22)18(24)14-28-19(27)21-8-2-3-9-21/h4-7H,2-3,8-14H2,1H3
InChIKeyGWLFGESQIBIVFP-UHFFFAOYSA-N
MW455.63 g/mol
LogP1.84
Rot. Bonds5

About [2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 16565003) has the molecular formula C19H25N3O4S3 and a molecular weight of 455.63 g/mol. Its IUPAC name is [2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID16565003
Molecular FormulaC19H25N3O4S3
Molecular Weight455.63 g/mol
Exact Mass455.10
IUPAC Name[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)cc1
InChIInChI=1S/C19H25N3O4S3/c1-15(23)16-4-6-17(7-5-16)29(25,26)22-12-10-20(11-13-22)18(24)14-28-19(27)21-8-2-3-9-21/h4-7H,2-3,8-14H2,1H3
InChIKeyGWLFGESQIBIVFP-UHFFFAOYSA-N
XLogP1.84
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate 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 [2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 16565003) is [2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSC(=S)N3CCCC3)CC2)cc1.
What is the InChIKey of [2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is GWLFGESQIBIVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S3/c1-15(23)16-4-6-17(7-5-16)29(25,26)22-12-10-20(11-13-22)18(24)14-28-19(27)21-8-2-3-9-21/h4-7H,2-3,8-14H2,1H3.
What are the key properties of [2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 455.63 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 16565003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).