4-{3-phenyl-5-[4-(propan-2-yl)piperazine-1-carbonyl]benzenesulfonyl}thiomorpholine

• ChemBase ID: 623448
• Molecular Formular: C24H31N3O3S2
• Molecular Mass: 473.65124
• Monoisotopic Mass: 473.18068387
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CC2)C(C)C)cc(c1)c1ccccc1)N1CCSCC1
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)c1ccccc1)C
• InChI: InChI=1S/C24H31N3O3S2/c1-19(2)25-8-10-26(11-9-25)24(28)22-16-21(20-6-4-3-5-7-20)17-23(18-22)32(29,30)27-12-14-31-15-13-27/h3-7,16-19H,8-15H2,1-2H3
• InChIKey: YXAHJGAJAIKADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-phenyl-5-[4-(propan-2-yl)piperazine-1-carbonyl]benzenesulfonyl}thiomorpholine
• IUPAC Traditional name: 4-[3-(4-isopropylpiperazine-1-carbonyl)-5-phenylbenzenesulfonyl]thiomorpholine
• Synonyms: 4-({5-[(4-isopropyl-1-piperazinyl)carbonyl]-3-biphenylyl}sulfonyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2072372
• LogD (pH = 7.4): 2.7227378
• Log P: 2.953508
• Molar Refractivity: 132.5949 cm^3
• Polarizability: 52.764633 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.08
• LOG S: -3.77
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3