3,4-dimethyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide

• ChemBase ID: 337120
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2ncccc2)CC(C)C)cc(c1C)C)N
• Canonical SMILES: CC(CN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)Cc1ccccn1)C
• InChI: InChI=1S/C19H25N3O3S/c1-13(2)11-22(12-17-7-5-6-8-21-17)19(23)16-9-14(3)15(4)18(10-16)26(20,24)25/h5-10,13H,11-12H2,1-4H3,(H2,20,24,25)
• InChIKey: JAQOMXGAAZKECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide
• IUPAC Traditional name: 3,4-dimethyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-N-isobutyl-4,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.175714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7190056
• LogD (pH = 7.4): 2.735816
• Log P: 2.7366877
• Molar Refractivity: 102.8478 cm^3
• Polarizability: 39.872364 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -2.69
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 6