1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione

C19H21N3O4S2 — CID 46226925

IUPAC1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O4S2/c23-22(24)17-7-9-18(10-8-17)28(25,26)21-14-12-20(13-15-21)19(27)11-6-16-4-2-1-3-5-16/h1-5,7-10H,6,11-15H2
InChIKeyKFYCIOOTRZJUHT-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.86
Rot. Bonds6

About 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione

1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione (PubChem CID 46226925) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione
PubChem CID46226925
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O4S2/c23-22(24)17-7-9-18(10-8-17)28(25,26)21-14-12-20(13-15-21)19(27)11-6-16-4-2-1-3-5-16/h1-5,7-10H,6,11-15H2
InChIKeyKFYCIOOTRZJUHT-UHFFFAOYSA-N
XLogP2.86
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.86
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione 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-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione?
The IUPAC name of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione (CID 46226925) is 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione.
What is the SMILES notation for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione?
The canonical SMILES for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)CCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione?
The InChIKey is KFYCIOOTRZJUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c23-22(24)17-7-9-18(10-8-17)28(25,26)21-14-12-20(13-15-21)19(27)11-6-16-4-2-1-3-5-16/h1-5,7-10H,6,11-15H2.
What are the key properties of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione?
1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropane-1-thione has a molecular weight of 419.53 g/mol, XLogP of 2.86, 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-phenylpropane-1-thione is sourced from PubChem (CID 46226925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).