N-(1H-1,2,3-benzotriazol-5-yl)-4-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 601837
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: S(=O)(=O)(NC(C)C)c1ccc(C(=O)Nc2cc3nn[nH]c3cc2)cc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)C(=O)Nc1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C16H17N5O3S/c1-10(2)20-25(23,24)13-6-3-11(4-7-13)16(22)17-12-5-8-14-15(9-12)19-21-18-14/h3-10,20H,1-2H3,(H,17,22)(H,18,19,21)
• InChIKey: YABDVISJUBQTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)-4-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)-4-(isopropylsulfamoyl)benzamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-4-[(isopropylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.599638
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9959171
• LogD (pH = 7.4): 1.9703933
• Log P: 1.9962568
• Molar Refractivity: 95.8136 cm^3
• Polarizability: 37.186813 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.83
• LOG S: -3.38
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 4