N-[2-({3-[(2-methylphenyl)sulfamoyl]-5-[(naphthalen-2-ylmethyl)amino]phenyl}formamido)ethyl]acetamide

• ChemBase ID: 381286
• Molecular Formular: C29H30N4O4S
• Molecular Mass: 530.6379
• Monoisotopic Mass: 530.19877646
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1cc2c(cc1)cccc2)Nc1c(C)cccc1
• Canonical SMILES: CC(=O)NCCNC(=O)c1cc(NCc2ccc3c(c2)cccc3)cc(c1)S(=O)(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H30N4O4S/c1-20-7-3-6-10-28(20)33-38(36,37)27-17-25(29(35)31-14-13-30-21(2)34)16-26(18-27)32-19-22-11-12-23-8-4-5-9-24(23)15-22/h3-12,15-18,32-33H,13-14,19H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: RWLKCMKAKIIBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({3-[(2-methylphenyl)sulfamoyl]-5-[(naphthalen-2-ylmethyl)amino]phenyl}formamido)ethyl]acetamide
• IUPAC Traditional name: N-[2-({3-[(2-methylphenyl)sulfamoyl]-5-[(naphthalen-2-ylmethyl)amino]phenyl}formamido)ethyl]acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-3-{[(2-methylphenyl)amino]sulfonyl}-5-[(2-naphthylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7198567
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.25484
• LogD (pH = 7.4): 3.1104205
• Log P: 3.2572396
• Molar Refractivity: 150.5567 cm^3
• Polarizability: 58.429924 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 3.44
• LOG S: -6.27
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 9