3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 538383
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(c1cc(C(=O)N2[C@H](COC)CCC2)ccc1)N
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C13H18N2O4S/c1-19-9-11-5-3-7-15(11)13(16)10-4-2-6-12(8-10)20(14,17)18/h2,4,6,8,11H,3,5,7,9H2,1H3,(H2,14,17,18)/t11-/m0/s1
• InChIKey: CQGUMIURSUNYJZ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.933337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29584378
• LogD (pH = 7.4): 0.29473305
• Log P: 0.29585803
• Molar Refractivity: 75.3424 cm^3
• Polarizability: 29.519077 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: -1.02
• LOG S: -1.81
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4