2-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide

• ChemBase ID: 674186
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2c(C)cccc2)CC=C)c(cc1)C)N
• Canonical SMILES: C=CCN(C(=O)c1cc(ccc1C)S(=O)(=O)N)Cc1ccccc1C
• InChI: InChI=1S/C19H22N2O3S/c1-4-11-21(13-16-8-6-5-7-14(16)2)19(22)18-12-17(25(20,23)24)10-9-15(18)3/h4-10,12H,1,11,13H2,2-3H3,(H2,20,23,24)
• InChIKey: RCKWPWODWTVIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide
• Synonyms: N-allyl-5-(aminosulfonyl)-2-methyl-N-(2-methylbenzyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3598268
• LogD (pH = 7.4): 3.3592086
• Log P: 3.3598347
• Molar Refractivity: 100.9454 cm^3
• Polarizability: 38.676445 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.57
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 6