4-fluoro-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 563961
• Molecular Formular: C13H17FN2O4S
• Molecular Mass: 316.3484832
• Monoisotopic Mass: 316.08930625
• SMILES: S(=O)(=O)(c1cc(C(=O)N2[C@@H](COC)CCC2)c(cc1)F)N
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C13H17FN2O4S/c1-20-8-9-3-2-6-16(9)13(17)11-7-10(21(15,18)19)4-5-12(11)14/h4-5,7,9H,2-3,6,8H2,1H3,(H2,15,18,19)/t9-/m1/s1
• InChIKey: MZPKZPAICVATRJ-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-fluoro-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5492325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43852562
• LogD (pH = 7.4): 0.43584195
• Log P: 0.43855998
• Molar Refractivity: 75.5588 cm^3
• Polarizability: 29.288725 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.13
• LOG S: -1.85
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4