3-{[(3-methylphenyl)methyl]amino}-5-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]benzamide

• ChemBase ID: 526814
• Molecular Formular: C23H25N3O3S2
• Molecular Mass: 455.5929
• Monoisotopic Mass: 455.13373368
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(SC)ccc2)cc(c1)NCc1cc(ccc1)C)NC
• Canonical SMILES: CSc1cccc(c1)NC(=O)c1cc(NCc2cccc(c2)C)cc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C23H25N3O3S2/c1-16-6-4-7-17(10-16)15-25-20-11-18(12-22(14-20)31(28,29)24-2)23(27)26-19-8-5-9-21(13-19)30-3/h4-14,24-25H,15H2,1-3H3,(H,26,27)
• InChIKey: JEWRKGXQIVQOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methylphenyl)methyl]amino}-5-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]benzamide
• IUPAC Traditional name: 3-{[(3-methylphenyl)methyl]amino}-5-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]benzamide
• Synonyms: 3-[(methylamino)sulfonyl]-5-[(3-methylbenzyl)amino]-N-[3-(methylthio)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937422
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.2336335
• LogD (pH = 7.4): 4.2326117
• Log P: 4.2337275
• Molar Refractivity: 131.2526 cm^3
• Polarizability: 49.268604 Å^3
• Polar Surface Area: 87.3 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: 4.11
• LOG S: -6.53
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6