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

• ChemBase ID: 336165
• Molecular Formular: C15H21N5O4S
• Molecular Mass: 367.42334
• Monoisotopic Mass: 367.13142518
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2n(cnn2)C)C)ccc1)NCCCO
• Canonical SMILES: OCCCNS(=O)(=O)c1cccc(c1)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C15H21N5O4S/c1-11(14-19-16-10-20(14)2)18-15(22)12-5-3-6-13(9-12)25(23,24)17-7-4-8-21/h3,5-6,9-11,17,21H,4,7-8H2,1-2H3,(H,18,22)
• InChIKey: ZTRFEHYGIBVMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.883151
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2418493
• LogD (pH = 7.4): -1.2429792
• Log P: -1.2417151
• Molar Refractivity: 94.7466 cm^3
• Polarizability: 35.67266 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: -0.74
• LOG S: -2.56
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 7