N-[(1R,3R)-3-aminocyclopentyl]-2-(4-fluoro-3-methylbenzenesulfonamido)acetamide

• ChemBase ID: 816336
• Molecular Formular: C14H20FN3O3S
• Molecular Mass: 329.3903032
• Monoisotopic Mass: 329.12094074
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)NCC(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C14H20FN3O3S/c1-9-6-12(4-5-13(9)15)22(20,21)17-8-14(19)18-11-3-2-10(16)7-11/h4-6,10-11,17H,2-3,7-8,16H2,1H3,(H,18,19)/t10-,11-/m1/s1
• InChIKey: UNSNGNBXXXKHDV-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-(4-fluoro-3-methylbenzenesulfonamido)acetamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-(4-fluoro-3-methylbenzenesulfonamido)acetamide
• Synonyms: N~1~-[(1R*,3R*)-3-aminocyclopentyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.577637
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.873545
• LogD (pH = 7.4): -2.263577
• Log P: -0.4366247
• Molar Refractivity: 80.8703 cm^3
• Polarizability: 32.02345 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.42
• LOG S: -1.96
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4