N-{3-[4-(4-cyclohexylmethanesulfonamidobutyl)piperazin-1-yl]phenyl}acetamide

• ChemBase ID: 128543
• Molecular Formular: C23H38N4O3S
• Molecular Mass: 450.63782
• Monoisotopic Mass: 450.2664621
• SMILES: O=C(Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)N1CCN(CC1)CCCCNS(=O)(=O)CC1CCCCC1
• InChI: InChI=1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28)
• InChIKey: SPWZXWDPAWDKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(4-cyclohexylmethanesulfonamidobutyl)piperazin-1-yl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[4-(4-cyclohexylmethanesulfonamidobutyl)piperazin-1-yl]phenyl}acetamide
• Synonyms: Naluzotan

Database IDs

• CAS Number: 740873-06-7
• PubChem SID: 162222850
• PubChem CID: 11430856
• Chemspider ID: 9605731
• Unique Ingredient Identifier: LQ54E5B4EW
• Wikipedia Title: Naluzotan

CALCULATED PROPERTIES

• Acid pKa: 11.082062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40122896
• LogD (pH = 7.4): 2.0889366
• Log P: 2.5268161
• Molar Refractivity: 127.7731 cm^3
• Polarizability: 49.35416 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

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