4-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}benzene-1-sulfonamide

• ChemBase ID: 355771
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1oc(nn1)C1CC1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H16N4O3S/c14-21(18,19)11-5-1-9(2-6-11)7-8-15-13-17-16-12(20-13)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,15,17)(H2,14,18,19)
• InChIKey: GYDFOXOXPGLYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}benzenesulfonamide
• Synonyms: 4-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.13
• LOG S: -2.39
• Polar Surface Area: 111.11 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 0.6337328
• LogD (pH = 7.4): 0.6333445
• Log P: 0.6337397
• Molar Refractivity: 80.0161 cm^3
• Polarizability: 29.86207 Å^3
• Polar Surface Area: 111.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.389072
• H Acceptors: 5
• H Donor: 2