N-[2-(dimethylsulfamoyl)ethyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase ID: 745964
• Molecular Formular: C13H18N6O3S
• Molecular Mass: 338.38542
• Monoisotopic Mass: 338.11610947
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Cc1ccc(n2nnnc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H18N6O3S/c1-18(2)23(21,22)8-7-14-13(20)9-11-3-5-12(6-4-11)19-10-15-16-17-19/h3-6,10H,7-9H2,1-2H3,(H,14,20)
• InChIKey: GWBMXPFACYYMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.972619
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0420812
• LogD (pH = 7.4): -1.0420812
• Log P: -1.0420812
• Molar Refractivity: 87.0345 cm^3
• Polarizability: 33.306545 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.67
• LOG S: -2.4
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 6