N-(propan-2-yl)-4-{[1-(pyridin-2-yl)propan-2-yl]sulfamoyl}benzamide

• ChemBase ID: 692744
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(NC(Cc1ncccc1)C)c1ccc(C(=O)NC(C)C)cc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)C(=O)NC(C)C)Cc1ccccn1
• InChI: InChI=1S/C18H23N3O3S/c1-13(2)20-18(22)15-7-9-17(10-8-15)25(23,24)21-14(3)12-16-6-4-5-11-19-16/h4-11,13-14,21H,12H2,1-3H3,(H,20,22)
• InChIKey: AQGTZXXDXCOPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-4-{[1-(pyridin-2-yl)propan-2-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-isopropyl-4-{[1-(pyridin-2-yl)propan-2-yl]sulfamoyl}benzamide
• Synonyms: N-isopropyl-4-({[1-methyl-2-(2-pyridinyl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.887658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8493003
• LogD (pH = 7.4): 1.8906893
• Log P: 1.8925123
• Molar Refractivity: 97.3068 cm^3
• Polarizability: 38.186558 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -2.23
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6