N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]benzenesulfonamide

• ChemBase ID: 483075
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC2CCCCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N[C@H]1CC[C@H]1NC1CCCCCCC1
• InChI: InChI=1S/C18H28N2O2S/c21-23(22,16-11-7-4-8-12-16)20-18-14-13-17(18)19-15-9-5-2-1-3-6-10-15/h4,7-8,11-12,15,17-20H,1-3,5-6,9-10,13-14H2/t17-,18+/m1/s1
• InChIKey: ZEQNEMVHWWTTFX-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]benzenesulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]benzenesulfonamide
• Synonyms: N-[(1S*,2R*)-2-(cyclooctylamino)cyclobutyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.260984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4782901
• LogD (pH = 7.4): 1.567058
• Log P: 3.3419461
• Molar Refractivity: 92.9346 cm^3
• Polarizability: 37.765423 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.81
• LOG S: -3.9
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4