3-[4-(4-aminophenyl)piperazin-1-yl]-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 77014
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: O=S1(=O)CC(N2CCN(c3ccc(cc3)N)CC2)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H21N3O2S/c15-12-1-3-13(4-2-12)16-6-8-17(9-7-16)14-5-10-20(18,19)11-14/h1-4,14H,5-11,15H2
• InChIKey: AWGRXYPBZHBOAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-aminophenyl)piperazin-1-yl]-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-[4-(4-aminophenyl)piperazin-1-yl]-1$l^{6}-thiolane-1,1-dione
• Synonyms: 4-[4-(1,1-Dioxidotetrahydrothiophen-3-yl)piperazin-1-yl]aniline

Database IDs

• MDL Number: MFCD09907346
• PubChem SID: 162041913
• PubChem CID: 24279196

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2535806
• LogD (pH = 7.4): -0.15867622
• Log P: -0.120433085
• Molar Refractivity: 81.7881 cm^3
• Polarizability: 31.589603 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant