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

• ChemBase ID: 391981
• Molecular Formular: C16H24N6O3S
• Molecular Mass: 380.46516
• Monoisotopic Mass: 380.16305966
• SMILES: S(=O)(=O)(NC(c1ncnn1C)C)c1cc(C(=O)NCCN(C)C)ccc1
• Canonical SMILES: CN(CCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1ncnn1C)C)C
• InChI: InChI=1S/C16H24N6O3S/c1-12(15-18-11-19-22(15)4)20-26(24,25)14-7-5-6-13(10-14)16(23)17-8-9-21(2)3/h5-7,10-12,20H,8-9H2,1-4H3,(H,17,23)
• InChIKey: WAXGQNRIXGPZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8700905
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8835025
• LogD (pH = 7.4): -1.1360179
• Log P: -0.16714707
• Molar Refractivity: 111.6178 cm^3
• Polarizability: 38.35545 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.26
• LOG S: -3.06
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 7