3-{[(methylcarbamoyl)(phenyl)methyl]sulfamoyl}-N-propylbenzamide

• ChemBase ID: 524833
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(NC(C(=O)NC)c1ccccc1)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1ccccc1)C(=O)NC
• InChI: InChI=1S/C19H23N3O4S/c1-3-12-21-18(23)15-10-7-11-16(13-15)27(25,26)22-17(19(24)20-2)14-8-5-4-6-9-14/h4-11,13,17,22H,3,12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: WBCDXUVZNYCUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(methylcarbamoyl)(phenyl)methyl]sulfamoyl}-N-propylbenzamide
• IUPAC Traditional name: 3-[(methylcarbamoyl)(phenyl)methylsulfamoyl]-N-propylbenzamide
• Synonyms: 3-({[2-(methylamino)-2-oxo-1-phenylethyl]amino}sulfonyl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.830406
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5877274
• LogD (pH = 7.4): 1.5863203
• Log P: 1.5877455
• Molar Refractivity: 103.5217 cm^3
• Polarizability: 40.306904 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.74
• LOG S: -3.52
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 7