3-[(1-hydroxypropan-2-yl)sulfamoyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase ID: 341451
• Molecular Formular: C15H21N5O4S
• Molecular Mass: 367.42334
• Monoisotopic Mass: 367.13142518
• SMILES: S(=O)(=O)(NC(CO)C)c1cc(C(=O)NCCc2ncnn2C)ccc1
• Canonical SMILES: OCC(NS(=O)(=O)c1cccc(c1)C(=O)NCCc1ncnn1C)C
• InChI: InChI=1S/C15H21N5O4S/c1-11(9-21)19-25(23,24)13-5-3-4-12(8-13)15(22)16-7-6-14-17-10-18-20(14)2/h3-5,8,10-11,19,21H,6-7,9H2,1-2H3,(H,16,22)
• InChIKey: UEFYBWAIFBUSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-hydroxypropan-2-yl)sulfamoyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(1-hydroxypropan-2-yl)sulfamoyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 3-{[(2-hydroxy-1-methylethyl)amino]sulfonyl}-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.867608
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6203844
• LogD (pH = 7.4): -0.62157506
• Log P: -0.62026525
• Molar Refractivity: 104.5153 cm^3
• Polarizability: 35.665356 Å^3
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.78
• LOG S: -2.52
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 7