methyl 1-{1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate

• ChemBase ID: 203007
• Molecular Formular: C23H33N3O6S
• Molecular Mass: 479.58962
• Monoisotopic Mass: 479.20900679
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2CCC(C(=O)OC)CC2)CC1)C)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H33N3O6S/c1-16-4-6-20(7-5-16)33(30,31)24-17(2)21(27)25-12-8-18(9-13-25)22(28)26-14-10-19(11-15-26)23(29)32-3/h4-7,17-19,24H,8-15H2,1-3H3/t17-/m0/s1
• InChIKey: ZFPDJLFLTOCCBJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate

Database IDs

• PubChem SID: 164258917
• PubChem CID: 16400482

CALCULATED PROPERTIES

• Acid pKa: 10.366067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93604714
• LogD (pH = 7.4): 0.93564016
• Log P: 0.93605596
• Molar Refractivity: 123.4964 cm^3
• Polarizability: 48.642372 Å^3
• Polar Surface Area: 113.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds