4-{3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzoyl}thiomorpholine

• ChemBase ID: 664756
• Molecular Formular: C22H27N3O3S2
• Molecular Mass: 445.59808
• Monoisotopic Mass: 445.14938374
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCSCC2)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H27N3O3S2/c1-23-7-9-25(10-8-23)30(27,28)21-16-19(18-5-3-2-4-6-18)15-20(17-21)22(26)24-11-13-29-14-12-24/h2-6,15-17H,7-14H2,1H3
• InChIKey: WVDKRCOUMUWVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzoyl}thiomorpholine
• IUPAC Traditional name: 4-[3-(4-methylpiperazin-1-ylsulfonyl)-5-phenylbenzoyl]thiomorpholine
• Synonyms: 4-({5-[(4-methyl-1-piperazinyl)sulfonyl]-3-biphenylyl}carbonyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6024354
• LogD (pH = 7.4): 2.1651635
• Log P: 2.1801248
• Molar Refractivity: 123.4275 cm^3
• Polarizability: 49.0795 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.24
• LOG S: -2.95
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3