N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide

• ChemBase ID: 415456
• Molecular Formular: C13H14F3N3O3S2
• Molecular Mass: 381.3937696
• Monoisotopic Mass: 381.04286798
• SMILES: S(=O)(=O)(c1cc(c2cc(C(F)(F)F)on2)sc1C)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NS(=O)(=O)c1cc(sc1C)c1noc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O3S2/c1-6-11(24(20,21)19-8-3-2-7(8)17)5-10(23-6)9-4-12(22-18-9)13(14,15)16/h4-5,7-8,19H,2-3,17H2,1H3/t7-,8+/m1/s1
• InChIKey: RMBKMVFHAOKINQ-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-3-isoxazolyl]-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.738163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.797486
• LogD (pH = 7.4): 0.37266737
• Log P: 1.6775358
• Molar Refractivity: 81.9474 cm^3
• Polarizability: 32.482628 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -2.26
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 3