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

• ChemBase ID: 422601
• Molecular Formular: C10H12N4O3S
• Molecular Mass: 268.29228
• Monoisotopic Mass: 268.06301126
• SMILES: S(=O)(=O)(c1ccc(CNc2oc(nn2)C)cc1)N
• Canonical SMILES: Cc1nnc(o1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H12N4O3S/c1-7-13-14-10(17-7)12-6-8-2-4-9(5-3-8)18(11,15)16/h2-5H,6H2,1H3,(H,12,14)(H2,11,15,16)
• InChIKey: XXSLAFYZGCFRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.131207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43472862
• LogD (pH = 7.4): -0.43544102
• Log P: -0.4347177
• Molar Refractivity: 67.8619 cm^3
• Polarizability: 25.168161 Å^3
• Polar Surface Area: 111.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.52
• LOG S: -0.74
• Polar Surface Area: 111.11 Å^2
• Rotatable Bonds: 4