3-(benzylamino)-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 540828
• Molecular Formular: C25H29N3O3S
• Molecular Mass: 451.58106
• Monoisotopic Mass: 451.1929628
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H](c2ccccc2)C)cc(c1)NCc1ccccc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCc2ccccc2)cc(c1)C(=O)N[C@H](c1ccccc1)C)C
• InChI: InChI=1S/C25H29N3O3S/c1-18(2)28-32(30,31)24-15-22(25(29)27-19(3)21-12-8-5-9-13-21)14-23(16-24)26-17-20-10-6-4-7-11-20/h4-16,18-19,26,28H,17H2,1-3H3,(H,27,29)/t19-/m0/s1
• InChIKey: JIDDXUIGHGAEGD-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: 3-(benzylamino)-5-(isopropylsulfamoyl)-N-[(1S)-1-phenylethyl]benzamide
• Synonyms: 3-(benzylamino)-5-[(isopropylamino)sulfonyl]-N-[(1S)-1-phenylethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.939215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.988847
• LogD (pH = 7.4): 3.9878404
• Log P: 3.9889514
• Molar Refractivity: 130.0929 cm^3
• Polarizability: 49.801304 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.38
• LOG S: -6.41
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7