N-cyclopentyl-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 545458
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(NC1CCCC1)c1cc(C(=O)N2CC(CC2)COC)ccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NC1CCCC1
• InChI: InChI=1S/C18H26N2O4S/c1-24-13-14-9-10-20(12-14)18(21)15-5-4-8-17(11-15)25(22,23)19-16-6-2-3-7-16/h4-5,8,11,14,16,19H,2-3,6-7,9-10,12-13H2,1H3
• InChIKey: BLXHBSQYDWERSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: N-cyclopentyl-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
• Synonyms: N-cyclopentyl-3-{[3-(methoxymethyl)pyrrolidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.871353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4744054
• LogD (pH = 7.4): 1.4731246
• Log P: 1.4744219
• Molar Refractivity: 96.9913 cm^3
• Polarizability: 37.96091 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.68
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5