(2S)-N-(4-methoxyphenyl)-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanamide

• ChemBase ID: 121847
• Molecular Formular: C25H33N3O5S2
• Molecular Mass: 519.67662
• Monoisotopic Mass: 519.18616317
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)OC)CCSC)CC1)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc(cc1)OC)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H33N3O5S2/c1-18-4-10-22(11-5-18)35(31,32)28-15-12-19(13-16-28)24(29)27-23(14-17-34-3)25(30)26-20-6-8-21(33-2)9-7-20/h4-11,19,23H,12-17H2,1-3H3,(H,26,30)(H,27,29)/t23-/m0/s1
• InChIKey: XUZUJMLRYXBVIO-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-methoxyphenyl)-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-N-(4-methoxyphenyl)-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanamide
• Synonyms: (S)-N-(1-((4-methoxyphenyl)amino)-4-(methylthio)-1-oxobutan-2-yl)-1-tosylpiperidine-4-carboxamide

Database IDs

• PubChem SID: 162216200
• PubChem CID: 7061802

CALCULATED PROPERTIES

• Acid pKa: 12.153318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0047002
• LogD (pH = 7.4): 3.004694
• Log P: 3.0047007
• Molar Refractivity: 140.559 cm^3
• Polarizability: 54.497528 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false