4-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 840085
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)c2ccc(S(=O)(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H20N4O4S/c1-10(2)14-18-15(24-19-14)13-4-3-9-20(13)16(21)11-5-7-12(8-6-11)25(17,22)23/h5-8,10,13H,3-4,9H2,1-2H3,(H2,17,22,23)/t13-/m0/s1
• InChIKey: JXYVGGNAEIYPOQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.940205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.85249
• LogD (pH = 7.4): 1.8513621
• Log P: 1.8525044
• Molar Refractivity: 92.7555 cm^3
• Polarizability: 35.336884 Å^3
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.57
• LOG S: -2.68
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 4