2-(4-fluoro-3-methylbenzenesulfonamido)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]acetamide

• ChemBase ID: 791341
• Molecular Formular: C16H24FN3O3S
• Molecular Mass: 357.4434632
• Monoisotopic Mass: 357.15224086
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)NCC(=O)N[C@@H]1[C@H](NC(C)C)CC1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)CNS(=O)(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C16H24FN3O3S/c1-10(2)19-14-6-7-15(14)20-16(21)9-18-24(22,23)12-4-5-13(17)11(3)8-12/h4-5,8,10,14-15,18-19H,6-7,9H2,1-3H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: WDUAZHPVYGVBNK-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methylbenzenesulfonamido)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]acetamide
• IUPAC Traditional name: 2-(4-fluoro-3-methylbenzenesulfonamido)-N-[(1S,2R)-2-(isopropylamino)cyclobutyl]acetamide
• Synonyms: N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N~1~-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.041977
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.905782
• LogD (pH = 7.4): -0.94402146
• Log P: 0.78381366
• Molar Refractivity: 89.9469 cm^3
• Polarizability: 35.678673 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -2.79
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6