(2S)-N-cyclopentyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}propanamide

• ChemBase ID: 214739
• Molecular Formular: C21H31N3O4S
• Molecular Mass: 421.55354
• Monoisotopic Mass: 421.20352749
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)NC2CCCC2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: C[C@@H](C(=O)NC1CCCC1)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O4S/c1-15-7-9-19(10-8-15)29(27,28)24-13-11-17(12-14-24)21(26)22-16(2)20(25)23-18-5-3-4-6-18/h7-10,16-18H,3-6,11-14H2,1-2H3,(H,22,26)(H,23,25)/t16-/m0/s1
• InChIKey: NAPAFDBNLLRHOQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopentyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-N-cyclopentyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}propanamide

Database IDs

• PubChem SID: 164270649
• PubChem CID: 5617041

CALCULATED PROPERTIES

• Acid pKa: 12.363151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8480767
• LogD (pH = 7.4): 1.8480729
• Log P: 1.848077
• Molar Refractivity: 111.8619 cm^3
• Polarizability: 44.140266 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds