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

• ChemBase ID: 383666
• Molecular Formular: C12H15N5O3S
• Molecular Mass: 309.3442
• Monoisotopic Mass: 309.08956037
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCCn2nncc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCCn1ccnn1
• InChI: InChI=1S/C12H15N5O3S/c13-21(19,20)11-4-2-10(3-5-11)12(18)14-6-1-8-17-9-7-15-16-17/h2-5,7,9H,1,6,8H2,(H,14,18)(H2,13,19,20)
• InChIKey: ZLGAWIOXMSFCPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 4-sulfamoyl-N-[3-(1,2,3-triazol-1-yl)propyl]benzamide
• Synonyms: 4-(aminosulfonyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4377636
• LogD (pH = 7.4): -0.4388224
• Log P: -0.43774223
• Molar Refractivity: 88.4058 cm^3
• Polarizability: 29.59737 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.6
• LOG S: -2.25
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 6